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_400-b1287265/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_400-b1287265/inputs/seq.fa: 2 curr_seq: _UGCAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUGCA 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_400-b1287265/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_400-b1287265/inputs/seq.fa: 2 curr_seq: _UGCAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUGCA 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_400-b1287265/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_400-b1287265/inputs/seq.fa: 2 curr_seq: _UGCAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUGCA 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_400-b1287265/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_400-b1287265/inputs/seq.fa: 2 curr_seq: _UGCAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUGCA 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_400-b1287265/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_400-b1287265/inputs/seq.fa: 2 curr_seq: _UGCAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUGCA 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_400-b1287265/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_400-b1287265/inputs/seq.fa: 2 curr_seq: _UGCAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUGCA 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_400-b1287265/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_400-b1287265/inputs/seq.fa: 2 curr_seq: _UGCAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUGCA 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_400-b1287265/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_400-b1287265/inputs/seq.fa: 2 curr_seq: _UGCAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUGCA 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_400-b1287265/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_400-b1287265/inputs/seq.fa: 2 curr_seq: _UGCAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUGCA 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_400-b1287265/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_400-b1287265/inputs/seq.fa: 2 curr_seq: _UGCAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUGCA 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: 648.685532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.685532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045277 (E_RNA) where: Base-Base interactions energy: -6.264 where: short stacking energy: -6.264 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: 754.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.490 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.685532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.685532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045277 (E_RNA) where: Base-Base interactions energy: -6.264 where: short stacking energy: -6.264 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: 754.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.685532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.685532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045277 (E_RNA) where: Base-Base interactions energy: -6.264 where: short stacking energy: -6.264 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: 754.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.685532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.685532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045277 (E_RNA) where: Base-Base interactions energy: -6.264 where: short stacking energy: -6.264 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: 754.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.685532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.685532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045277 (E_RNA) where: Base-Base interactions energy: -6.264 where: short stacking energy: -6.264 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: 754.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.685532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.685532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045277 (E_RNA) where: Base-Base interactions energy: -6.264 where: short stacking energy: -6.264 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: 754.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.685532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.685532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045277 (E_RNA) where: Base-Base interactions energy: -6.264 where: short stacking energy: -6.264 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: 754.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.685532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.685532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045277 (E_RNA) where: Base-Base interactions energy: -6.264 where: short stacking energy: -6.264 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: 754.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.685532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.685532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045277 (E_RNA) where: Base-Base interactions energy: -6.264 where: short stacking energy: -6.264 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: 754.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.685532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.685532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045277 (E_RNA) where: Base-Base interactions energy: -6.264 where: short stacking energy: -6.264 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: 754.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.490 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -391.732340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.732340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.577393 (E_RNA) where: Base-Base interactions energy: -290.532 where: short stacking energy: -106.566 Base-Backbone interact. energy: -0.170 local terms energy: -110.810891 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -312.455438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.455438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.546740 (E_RNA) where: Base-Base interactions energy: -217.148 where: short stacking energy: -74.972 Base-Backbone interact. energy: -0.141 local terms energy: -111.257555 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 16.091 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -306.713161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.713161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.988854 (E_RNA) where: Base-Base interactions energy: -223.653 where: short stacking energy: -94.887 Base-Backbone interact. energy: -0.522 local terms energy: -103.063895 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 16.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -301.283495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.283495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.249379 (E_RNA) where: Base-Base interactions energy: -209.728 where: short stacking energy: -85.208 Base-Backbone interact. energy: -0.431 local terms energy: -106.129394 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 11.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -298.652956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.652956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.114460 (E_RNA) where: Base-Base interactions energy: -221.140 where: short stacking energy: -86.646 Base-Backbone interact. energy: -0.695 local terms energy: -103.589990 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 26.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -317.250579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.250579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.798517 (E_RNA) where: Base-Base interactions energy: -231.882 where: short stacking energy: -90.794 Base-Backbone interact. energy: -0.249 local terms energy: -100.668036 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 15.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -306.781465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.781465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.293323 (E_RNA) where: Base-Base interactions energy: -218.765 where: short stacking energy: -83.017 Base-Backbone interact. energy: -0.562 local terms energy: -102.966761 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 15.512 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -285.391272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.391272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.157170 (E_RNA) where: Base-Base interactions energy: -204.490 where: short stacking energy: -65.658 Base-Backbone interact. energy: -0.328 local terms energy: -91.339844 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 10.766 (S_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: -293.386668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.386668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.474324 (E_RNA) where: Base-Base interactions energy: -204.640 where: short stacking energy: -80.873 Base-Backbone interact. energy: -0.671 local terms energy: -100.163473 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: 12.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -273.978283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.978283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.033792 (E_RNA) where: Base-Base interactions energy: -196.080 where: short stacking energy: -75.656 Base-Backbone interact. energy: -0.707 local terms energy: -97.993799 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 20.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -456.715126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.715126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.154538 (E_RNA) where: Base-Base interactions energy: -338.567 where: short stacking energy: -126.375 Base-Backbone interact. energy: -0.123 local terms energy: -126.474898 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 8.439 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -371.845080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.845080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.623119 (E_RNA) where: Base-Base interactions energy: -272.987 where: short stacking energy: -94.224 Base-Backbone interact. energy: -0.371 local terms energy: -115.575852 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 15.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -344.505954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.505954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.875075 (E_RNA) where: Base-Base interactions energy: -259.171 where: short stacking energy: -71.623 Base-Backbone interact. energy: 0.308 local terms energy: -92.012078 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 6.369 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -374.703962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.703962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.705711 (E_RNA) where: Base-Base interactions energy: -279.565 where: short stacking energy: -92.920 Base-Backbone interact. energy: -0.185 local terms energy: -102.579951 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -330.112627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.112627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.717727 (E_RNA) where: Base-Base interactions energy: -244.784 where: short stacking energy: -102.589 Base-Backbone interact. energy: -0.101 local terms energy: -103.832885 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 18.605 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -367.175834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.175834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.702255 (E_RNA) where: Base-Base interactions energy: -268.588 where: short stacking energy: -99.433 Base-Backbone interact. energy: -0.275 local terms energy: -113.839125 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 15.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -334.917563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.917563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.874919 (E_RNA) where: Base-Base interactions energy: -246.552 where: short stacking energy: -79.391 Base-Backbone interact. energy: -0.486 local terms energy: -102.836978 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 14.957 (S_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: 3 Temperature: 1.250000 Total energy: -348.040525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.040525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.671750 (E_RNA) where: Base-Base interactions energy: -266.815 where: short stacking energy: -96.389 Base-Backbone interact. energy: 0.574 local terms energy: -95.430706 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 13.631 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -302.317268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.317268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.817707 (E_RNA) where: Base-Base interactions energy: -209.064 where: short stacking energy: -65.854 Base-Backbone interact. energy: -0.370 local terms energy: -112.384008 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 19.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -409.179335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.179335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.346664 (E_RNA) where: Base-Base interactions energy: -313.438 where: short stacking energy: -115.341 Base-Backbone interact. energy: -0.281 local terms energy: -104.628101 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 9.167 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -474.474361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.474361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.796962 (E_RNA) where: Base-Base interactions energy: -353.954 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.087 local terms energy: -126.755851 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -378.610400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.610400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.334025 (E_RNA) where: Base-Base interactions energy: -289.413 where: short stacking energy: -95.157 Base-Backbone interact. energy: -0.735 local terms energy: -103.638690 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 11.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -406.612358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.612358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.400282 (E_RNA) where: Base-Base interactions energy: -298.892 where: short stacking energy: -107.925 Base-Backbone interact. energy: 0.528 local terms energy: -118.122419 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -359.111560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.111560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.290111 (E_RNA) where: Base-Base interactions energy: -263.010 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.067 local terms energy: -104.423111 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -413.238072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.238072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.026244 (E_RNA) where: Base-Base interactions energy: -299.772 where: short stacking energy: -114.851 Base-Backbone interact. energy: -0.136 local terms energy: -125.118057 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 11.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -351.717565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.717565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.321280 (E_RNA) where: Base-Base interactions energy: -270.844 where: short stacking energy: -103.035 Base-Backbone interact. energy: -0.659 local terms energy: -97.701777 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 14.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -385.459889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.459889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655502 (E_RNA) where: Base-Base interactions energy: -276.316 where: short stacking energy: -87.118 Base-Backbone interact. energy: -0.256 local terms energy: -113.083007 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -330.279300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.279300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.271157 (E_RNA) where: Base-Base interactions energy: -248.786 where: short stacking energy: -84.179 Base-Backbone interact. energy: -0.661 local terms energy: -94.823526 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 13.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -463.325630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.325630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.643927 (E_RNA) where: Base-Base interactions energy: -342.390 where: short stacking energy: -118.531 Base-Backbone interact. energy: -0.063 local terms energy: -127.190650 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 6.318 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -372.152087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.152087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.590239 (E_RNA) where: Base-Base interactions energy: -292.910 where: short stacking energy: -107.798 Base-Backbone interact. energy: -0.068 local terms energy: -94.144999 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 11.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -482.312414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.312414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.937080 (E_RNA) where: Base-Base interactions energy: -356.324 where: short stacking energy: -122.663 Base-Backbone interact. energy: -0.288 local terms energy: -129.324898 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -453.240120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.240120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.820184 (E_RNA) where: Base-Base interactions energy: -334.693 where: short stacking energy: -118.318 Base-Backbone interact. energy: -0.212 local terms energy: -127.915401 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 9.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -399.291958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.291958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.060582 (E_RNA) where: Base-Base interactions energy: -301.009 where: short stacking energy: -106.883 Base-Backbone interact. energy: -1.080 local terms energy: -109.233223 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -422.010052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.010052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.326642 (E_RNA) where: Base-Base interactions energy: -313.111 where: short stacking energy: -112.233 Base-Backbone interact. energy: -0.422 local terms energy: -117.933179 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -360.714750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.714750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.800019 (E_RNA) where: Base-Base interactions energy: -258.146 where: short stacking energy: -100.382 Base-Backbone interact. energy: -0.069 local terms energy: -109.115836 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -418.654452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.654452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.518580 (E_RNA) where: Base-Base interactions energy: -317.605 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.818 local terms energy: -107.336389 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -393.193257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.193257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.137662 (E_RNA) where: Base-Base interactions energy: -285.380 where: short stacking energy: -108.554 Base-Backbone interact. energy: -0.478 local terms energy: -125.278773 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 17.944 (S_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: 5 Temperature: 1.250000 Total energy: -468.562196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.562196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.806369 (E_RNA) where: Base-Base interactions energy: -342.475 where: short stacking energy: -126.670 Base-Backbone interact. energy: 0.337 local terms energy: -129.668178 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -359.712146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.712146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.308642 (E_RNA) where: Base-Base interactions energy: -265.801 where: short stacking energy: -90.611 Base-Backbone interact. energy: -2.813 local terms energy: -101.002064 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 9.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -400.338315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.338315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.238127 (E_RNA) where: Base-Base interactions energy: -300.994 where: short stacking energy: -107.470 Base-Backbone interact. energy: -0.077 local terms energy: -109.394432 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -468.059053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.059053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.281032 (E_RNA) where: Base-Base interactions energy: -341.277 where: short stacking energy: -119.198 Base-Backbone interact. energy: -0.542 local terms energy: -133.461980 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -466.739259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.739259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.437687 (E_RNA) where: Base-Base interactions energy: -347.472 where: short stacking energy: -120.934 Base-Backbone interact. energy: -0.103 local terms energy: -123.862440 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -29.037 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -450.333682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.333682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.414531 (E_RNA) where: Base-Base interactions energy: -326.622 where: short stacking energy: -119.215 Base-Backbone interact. energy: -1.457 local terms energy: -133.335796 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 11.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -397.643049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.643049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.778990 (E_RNA) where: Base-Base interactions energy: -285.994 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.785 local terms energy: -123.204522 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 12.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -448.035639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.035639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.818381 (E_RNA) where: Base-Base interactions energy: -334.489 where: short stacking energy: -121.294 Base-Backbone interact. energy: -0.511 local terms energy: -124.818088 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 11.783 (S_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: -351.817991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.817991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.576147 (E_RNA) where: Base-Base interactions energy: -255.169 where: short stacking energy: -95.511 Base-Backbone interact. energy: -0.416 local terms energy: -109.439114 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 11.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -475.702656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.702656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.991706 (E_RNA) where: Base-Base interactions energy: -355.361 where: short stacking energy: -136.253 Base-Backbone interact. energy: 0.918 local terms energy: -129.663094 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -390.070070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.070070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.433072 (E_RNA) where: Base-Base interactions energy: -287.934 where: short stacking energy: -116.893 Base-Backbone interact. energy: -1.536 local terms energy: -118.962958 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 18.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -398.695344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.695344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.017725 (E_RNA) where: Base-Base interactions energy: -294.388 where: short stacking energy: -109.963 Base-Backbone interact. energy: -0.148 local terms energy: -113.482008 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -381.266879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.266879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.212147 (E_RNA) where: Base-Base interactions energy: -279.267 where: short stacking energy: -101.528 Base-Backbone interact. energy: -0.448 local terms energy: -110.497212 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 8.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -487.209037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.209037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.691511 (E_RNA) where: Base-Base interactions energy: -359.976 where: short stacking energy: -127.533 Base-Backbone interact. energy: -0.425 local terms energy: -131.290364 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 4.482 (S_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: 7 Temperature: 0.950000 Total energy: -475.421178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.421178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.427779 (E_RNA) where: Base-Base interactions energy: -348.110 where: short stacking energy: -126.764 Base-Backbone interact. energy: -0.612 local terms energy: -131.706377 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -446.788024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.788024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.826262 (E_RNA) where: Base-Base interactions energy: -324.258 where: short stacking energy: -123.419 Base-Backbone interact. energy: -0.766 local terms energy: -131.802202 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 10.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -470.709736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.709736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.489037 (E_RNA) where: Base-Base interactions energy: -332.670 where: short stacking energy: -125.900 Base-Backbone interact. energy: -0.400 local terms energy: -148.072707 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -402.577883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.577883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.619496 (E_RNA) where: Base-Base interactions energy: -300.467 where: short stacking energy: -124.387 Base-Backbone interact. energy: -0.098 local terms energy: -118.054812 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 16.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -495.374878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.374878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.381925 (E_RNA) where: Base-Base interactions energy: -359.700 where: short stacking energy: -143.264 Base-Backbone interact. energy: 1.880 local terms energy: -147.708289 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 10.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -342.967903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.967903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.830009 (E_RNA) where: Base-Base interactions energy: -266.328 where: short stacking energy: -99.609 Base-Backbone interact. energy: -0.418 local terms energy: -93.099626 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 16.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -415.101293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.101293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.989239 (E_RNA) where: Base-Base interactions energy: -303.742 where: short stacking energy: -109.814 Base-Backbone interact. energy: 0.256 local terms energy: -129.503685 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 17.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -413.318056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.318056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.176476 (E_RNA) where: Base-Base interactions energy: -321.916 where: short stacking energy: -125.604 Base-Backbone interact. energy: 0.466 local terms energy: -109.726799 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 17.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -370.094381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.094381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.423977 (E_RNA) where: Base-Base interactions energy: -285.386 where: short stacking energy: -102.949 Base-Backbone interact. energy: -0.608 local terms energy: -92.429940 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -489.451154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.451154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.776441 (E_RNA) where: Base-Base interactions energy: -356.896 where: short stacking energy: -128.804 Base-Backbone interact. energy: -0.740 local terms energy: -137.141137 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -479.118162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.118162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.640783 (E_RNA) where: Base-Base interactions energy: -351.689 where: short stacking energy: -131.178 Base-Backbone interact. energy: 0.368 local terms energy: -134.319777 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -491.400226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.400226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.062703 (E_RNA) where: Base-Base interactions energy: -354.485 where: short stacking energy: -135.620 Base-Backbone interact. energy: -0.354 local terms energy: -144.223583 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -432.774805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.774805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.609359 (E_RNA) where: Base-Base interactions energy: -315.097 where: short stacking energy: -125.800 Base-Backbone interact. energy: 0.606 local terms energy: -132.118579 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 13.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -499.277845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.277845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.025297 (E_RNA) where: Base-Base interactions energy: -374.555 where: short stacking energy: -146.035 Base-Backbone interact. energy: -0.533 local terms energy: -136.453649 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 11.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -411.390951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.390951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.672446 (E_RNA) where: Base-Base interactions energy: -303.727 where: short stacking energy: -109.212 Base-Backbone interact. energy: -0.949 local terms energy: -119.996015 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 13.281 (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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -440.203997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.203997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.438852 (E_RNA) where: Base-Base interactions energy: -323.618 where: short stacking energy: -122.745 Base-Backbone interact. energy: -0.175 local terms energy: -124.646258 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 8.235 (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: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -361.519741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.519741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.717118 (E_RNA) where: Base-Base interactions energy: -283.301 where: short stacking energy: -109.008 Base-Backbone interact. energy: -0.126 local terms energy: -89.289626 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 11.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -416.452988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.452988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.791450 (E_RNA) where: Base-Base interactions energy: -309.988 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.293 local terms energy: -123.510937 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 17.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -380.749809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.749809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.954766 (E_RNA) where: Base-Base interactions energy: -286.145 where: short stacking energy: -100.905 Base-Backbone interact. energy: 0.152 local terms energy: -105.962016 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 11.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -487.126341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.126341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.420174 (E_RNA) where: Base-Base interactions energy: -360.174 where: short stacking energy: -130.810 Base-Backbone interact. energy: 0.029 local terms energy: -133.275482 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 6.294 (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: 9 Temperature: 0.950000 Total energy: -510.812657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.812657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.565605 (E_RNA) where: Base-Base interactions energy: -377.084 where: short stacking energy: -146.461 Base-Backbone interact. energy: -0.938 local terms energy: -143.621333 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -465.250979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.250979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.428797 (E_RNA) where: Base-Base interactions energy: -335.481 where: short stacking energy: -114.752 Base-Backbone interact. energy: -0.207 local terms energy: -134.740614 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -500.038277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.038277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.394352 (E_RNA) where: Base-Base interactions energy: -363.337 where: short stacking energy: -142.494 Base-Backbone interact. energy: -0.675 local terms energy: -141.382480 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -432.170393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.170393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.251117 (E_RNA) where: Base-Base interactions energy: -318.750 where: short stacking energy: -110.173 Base-Backbone interact. energy: -0.604 local terms energy: -127.896955 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 15.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -466.367887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.367887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.987557 (E_RNA) where: Base-Base interactions energy: -354.672 where: short stacking energy: -135.556 Base-Backbone interact. energy: -0.284 local terms energy: -117.031621 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 5.620 (S_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: 9 Temperature: 1.200000 Total energy: -378.146628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.146628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.271100 (E_RNA) where: Base-Base interactions energy: -282.745 where: short stacking energy: -114.539 Base-Backbone interact. energy: 3.972 local terms energy: -112.497219 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 13.124 (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: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -390.255061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.255061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.236410 (E_RNA) where: Base-Base interactions energy: -290.320 where: short stacking energy: -112.784 Base-Backbone interact. energy: -0.517 local terms energy: -117.399055 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 17.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -351.553582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.553582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.603572 (E_RNA) where: Base-Base interactions energy: -258.545 where: short stacking energy: -96.512 Base-Backbone interact. energy: 1.003 local terms energy: -110.061636 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 16.050 (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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -374.650911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.650911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.646402 (E_RNA) where: Base-Base interactions energy: -293.806 where: short stacking energy: -104.398 Base-Backbone interact. energy: 0.572 local terms energy: -95.412469 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 13.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -535.178120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.178120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.898334 (E_RNA) where: Base-Base interactions energy: -383.840 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.429 local terms energy: -155.629121 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 4.720 (S_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: -489.099554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.099554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.111028 (E_RNA) where: Base-Base interactions energy: -360.590 where: short stacking energy: -132.129 Base-Backbone interact. energy: -0.356 local terms energy: -130.165063 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -512.471776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.471776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.792090 (E_RNA) where: Base-Base interactions energy: -371.638 where: short stacking energy: -144.068 Base-Backbone interact. energy: -0.276 local terms energy: -150.877733 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 10.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -484.670164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.670164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.994267 (E_RNA) where: Base-Base interactions energy: -364.036 where: short stacking energy: -137.202 Base-Backbone interact. energy: -0.604 local terms energy: -122.354674 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -480.295794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.295794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.768944 (E_RNA) where: Base-Base interactions energy: -352.699 where: short stacking energy: -131.615 Base-Backbone interact. energy: -0.094 local terms energy: -131.975959 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -415.630578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.630578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.442305 (E_RNA) where: Base-Base interactions energy: -313.919 where: short stacking energy: -121.378 Base-Backbone interact. energy: -1.025 local terms energy: -110.498213 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 9.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -416.862115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.862115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.484325 (E_RNA) where: Base-Base interactions energy: -308.286 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.279 local terms energy: -122.919835 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 14.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -378.251309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.251309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.022257 (E_RNA) where: Base-Base interactions energy: -284.731 where: short stacking energy: -100.262 Base-Backbone interact. energy: -0.282 local terms energy: -106.009183 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 12.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -408.994059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.994059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.425395 (E_RNA) where: Base-Base interactions energy: -318.670 where: short stacking energy: -113.821 Base-Backbone interact. energy: -0.019 local terms energy: -97.737184 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -350.592284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.592284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.481948 (E_RNA) where: Base-Base interactions energy: -263.547 where: short stacking energy: -114.454 Base-Backbone interact. energy: 0.479 local terms energy: -106.413669 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 18.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -532.994166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.994166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.395613 (E_RNA) where: Base-Base interactions energy: -388.579 where: short stacking energy: -144.490 Base-Backbone interact. energy: -0.464 local terms energy: -149.352232 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -513.748224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.748224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.471958 (E_RNA) where: Base-Base interactions energy: -373.500 where: short stacking energy: -142.575 Base-Backbone interact. energy: -0.883 local terms energy: -145.088276 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 5.724 (S_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: -491.441520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.441520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.824432 (E_RNA) where: Base-Base interactions energy: -361.328 where: short stacking energy: -131.139 Base-Backbone interact. energy: 0.844 local terms energy: -135.340798 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -489.385022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.385022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.294343 (E_RNA) where: Base-Base interactions energy: -362.150 where: short stacking energy: -125.908 Base-Backbone interact. energy: -0.062 local terms energy: -132.083127 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 4.909 (S_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: 11 Temperature: 1.100000 Total energy: -484.687590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.687590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.660841 (E_RNA) where: Base-Base interactions energy: -362.994 where: short stacking energy: -139.804 Base-Backbone interact. energy: -1.081 local terms energy: -128.585562 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 7.973 (S_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: 11 Temperature: 1.150000 Total energy: -426.057083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.057083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.391588 (E_RNA) where: Base-Base interactions energy: -317.691 where: short stacking energy: -117.662 Base-Backbone interact. energy: -0.430 local terms energy: -124.270742 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 16.335 (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: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -392.890260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.890260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.170654 (E_RNA) where: Base-Base interactions energy: -300.955 where: short stacking energy: -110.904 Base-Backbone interact. energy: -0.195 local terms energy: -103.351961 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 11.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -437.144506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.144506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.229700 (E_RNA) where: Base-Base interactions energy: -335.004 where: short stacking energy: -125.981 Base-Backbone interact. energy: -2.016 local terms energy: -112.209797 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 12.085 (S_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: 11 Temperature: 1.300000 Total energy: -391.752598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.752598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.200852 (E_RNA) where: Base-Base interactions energy: -297.974 where: short stacking energy: -110.162 Base-Backbone interact. energy: 0.337 local terms energy: -107.563874 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 13.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -403.232226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.232226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.051184 (E_RNA) where: Base-Base interactions energy: -299.533 where: short stacking energy: -107.753 Base-Backbone interact. energy: -1.315 local terms energy: -112.202603 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 9.819 (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: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -532.289492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.289492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.376692 (E_RNA) where: Base-Base interactions energy: -398.164 where: short stacking energy: -155.863 Base-Backbone interact. energy: 0.622 local terms energy: -139.835370 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 5.087 (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: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -525.727728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.727728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.490784 (E_RNA) where: Base-Base interactions energy: -382.618 where: short stacking energy: -143.959 Base-Backbone interact. energy: -1.125 local terms energy: -144.747486 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -496.625586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.625586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.912890 (E_RNA) where: Base-Base interactions energy: -363.445 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.619 local terms energy: -139.849385 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -495.842190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.842190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.408850 (E_RNA) where: Base-Base interactions energy: -349.200 where: short stacking energy: -135.794 Base-Backbone interact. energy: -0.449 local terms energy: -148.759736 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 2.567 (S_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: 12 Temperature: 1.100000 Total energy: -491.313651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.313651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.642912 (E_RNA) where: Base-Base interactions energy: -359.003 where: short stacking energy: -137.401 Base-Backbone interact. energy: -1.989 local terms energy: -137.651314 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 7.329 (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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -474.986425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.986425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.907104 (E_RNA) where: Base-Base interactions energy: -347.510 where: short stacking energy: -134.459 Base-Backbone interact. energy: -0.306 local terms energy: -140.360969 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 12.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -434.308152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.308152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.098638 (E_RNA) where: Base-Base interactions energy: -322.668 where: short stacking energy: -115.370 Base-Backbone interact. energy: -0.673 local terms energy: -122.758158 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 11.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -386.064322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.064322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.872458 (E_RNA) where: Base-Base interactions energy: -274.456 where: short stacking energy: -103.030 Base-Backbone interact. energy: -0.006 local terms energy: -117.698859 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -424.521625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.521625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.765304 (E_RNA) where: Base-Base interactions energy: -318.902 where: short stacking energy: -113.769 Base-Backbone interact. energy: 2.318 local terms energy: -112.181062 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -412.222569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.222569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.447849 (E_RNA) where: Base-Base interactions energy: -297.240 where: short stacking energy: -115.793 Base-Backbone interact. energy: -0.320 local terms energy: -128.888016 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 14.225 (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: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -530.344095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.344095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727329 (E_RNA) where: Base-Base interactions energy: -386.341 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.319 local terms energy: -149.066576 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.823347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.823347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.553045 (E_RNA) where: Base-Base interactions energy: -381.424 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.873 local terms energy: -155.255668 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -493.169439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.169439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.038949 (E_RNA) where: Base-Base interactions energy: -353.426 where: short stacking energy: -138.266 Base-Backbone interact. energy: -1.178 local terms energy: -143.435065 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -487.400671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.400671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.014637 (E_RNA) where: Base-Base interactions energy: -360.173 where: short stacking energy: -131.447 Base-Backbone interact. energy: -0.017 local terms energy: -130.824923 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -487.006103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.006103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.550400 (E_RNA) where: Base-Base interactions energy: -369.804 where: short stacking energy: -135.800 Base-Backbone interact. energy: -1.395 local terms energy: -118.351957 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -473.859748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.859748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.956313 (E_RNA) where: Base-Base interactions energy: -344.272 where: short stacking energy: -128.828 Base-Backbone interact. energy: -0.500 local terms energy: -138.184012 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 9.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -425.296450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.296450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.987191 (E_RNA) where: Base-Base interactions energy: -329.883 where: short stacking energy: -119.675 Base-Backbone interact. energy: -0.556 local terms energy: -102.548394 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -438.018313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.018313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.674153 (E_RNA) where: Base-Base interactions energy: -318.934 where: short stacking energy: -119.354 Base-Backbone interact. energy: -1.268 local terms energy: -123.471503 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -372.770426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.770426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.076977 (E_RNA) where: Base-Base interactions energy: -268.087 where: short stacking energy: -96.670 Base-Backbone interact. energy: 1.006 local terms energy: -111.995623 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -380.827431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.827431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.907369 (E_RNA) where: Base-Base interactions energy: -296.375 where: short stacking energy: -121.433 Base-Backbone interact. energy: -0.477 local terms energy: -108.055378 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 24.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -541.769783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.769783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.615729 (E_RNA) where: Base-Base interactions energy: -399.050 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.235 local terms energy: -148.330620 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -42.154 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: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -535.432538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.432538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.485087 (E_RNA) where: Base-Base interactions energy: -393.206 where: short stacking energy: -151.150 Base-Backbone interact. energy: -0.500 local terms energy: -148.779616 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 7.053 (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: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -503.552507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.552507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.711798 (E_RNA) where: Base-Base interactions energy: -358.206 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.028 local terms energy: -149.477488 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -510.350438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.350438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.585783 (E_RNA) where: Base-Base interactions energy: -371.007 where: short stacking energy: -143.476 Base-Backbone interact. energy: -0.589 local terms energy: -141.989852 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 3.235 (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: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -487.144157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.144157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.307663 (E_RNA) where: Base-Base interactions energy: -356.698 where: short stacking energy: -130.698 Base-Backbone interact. energy: -0.803 local terms energy: -135.061810 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 5.164 (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: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -473.202021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.202021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.273154 (E_RNA) where: Base-Base interactions energy: -354.483 where: short stacking energy: -125.508 Base-Backbone interact. energy: 1.073 local terms energy: -128.863886 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -457.060823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.060823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.272012 (E_RNA) where: Base-Base interactions energy: -340.473 where: short stacking energy: -129.488 Base-Backbone interact. energy: -0.541 local terms energy: -123.258616 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -408.341798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.341798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.134969 (E_RNA) where: Base-Base interactions energy: -301.180 where: short stacking energy: -102.557 Base-Backbone interact. energy: 2.111 local terms energy: -121.065176 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 11.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -366.128733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.128733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.453707 (E_RNA) where: Base-Base interactions energy: -258.255 where: short stacking energy: -95.746 Base-Backbone interact. energy: 1.519 local terms energy: -124.718306 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 15.325 (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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -381.526310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.526310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.966361 (E_RNA) where: Base-Base interactions energy: -282.684 where: short stacking energy: -103.118 Base-Backbone interact. energy: -0.082 local terms energy: -110.577624 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -544.437400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.437400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.913129 (E_RNA) where: Base-Base interactions energy: -395.307 where: short stacking energy: -148.888 Base-Backbone interact. energy: -0.377 local terms energy: -151.229120 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -533.333735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.333735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.792982 (E_RNA) where: Base-Base interactions energy: -388.710 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.420 local terms energy: -148.663518 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -525.224709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.224709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.277172 (E_RNA) where: Base-Base interactions energy: -378.753 where: short stacking energy: -138.513 Base-Backbone interact. energy: -0.536 local terms energy: -149.988558 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -494.470216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.470216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.354676 (E_RNA) where: Base-Base interactions energy: -361.576 where: short stacking energy: -131.979 Base-Backbone interact. energy: -1.236 local terms energy: -135.542206 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -506.025841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.025841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.850195 (E_RNA) where: Base-Base interactions energy: -366.246 where: short stacking energy: -136.663 Base-Backbone interact. energy: -0.008 local terms energy: -140.596328 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -475.027946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.027946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.396324 (E_RNA) where: Base-Base interactions energy: -342.929 where: short stacking energy: -142.372 Base-Backbone interact. energy: -0.714 local terms energy: -141.753568 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 10.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -472.382962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.382962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.684434 (E_RNA) where: Base-Base interactions energy: -335.130 where: short stacking energy: -132.001 Base-Backbone interact. energy: -0.751 local terms energy: -144.802854 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 8.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -410.592666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.592666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.049580 (E_RNA) where: Base-Base interactions energy: -299.940 where: short stacking energy: -112.699 Base-Backbone interact. energy: -1.254 local terms energy: -121.854887 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 12.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -386.498003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.498003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.090667 (E_RNA) where: Base-Base interactions energy: -295.368 where: short stacking energy: -114.703 Base-Backbone interact. energy: 2.639 local terms energy: -102.335907 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -379.878372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.878372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.166985 (E_RNA) where: Base-Base interactions energy: -285.425 where: short stacking energy: -108.704 Base-Backbone interact. energy: 3.488 local terms energy: -108.229744 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -36.105 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: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -543.515870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.515870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.381112 (E_RNA) where: Base-Base interactions energy: -395.509 where: short stacking energy: -148.447 Base-Backbone interact. energy: -1.172 local terms energy: -148.700452 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 1.865 (S_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: 16 Temperature: 0.950000 Total energy: -541.494464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.494464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.657235 (E_RNA) where: Base-Base interactions energy: -406.121 where: short stacking energy: -154.972 Base-Backbone interact. energy: -0.299 local terms energy: -139.236827 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -510.338608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.338608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.024735 (E_RNA) where: Base-Base interactions energy: -367.998 where: short stacking energy: -129.474 Base-Backbone interact. energy: 0.794 local terms energy: -145.820786 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 2.686 (S_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: 16 Temperature: 1.050000 Total energy: -495.126757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.126757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.632712 (E_RNA) where: Base-Base interactions energy: -362.762 where: short stacking energy: -138.704 Base-Backbone interact. energy: -1.217 local terms energy: -140.653113 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 9.506 (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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -486.280086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.280086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.498444 (E_RNA) where: Base-Base interactions energy: -371.744 where: short stacking energy: -145.990 Base-Backbone interact. energy: 0.212 local terms energy: -125.966640 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 11.218 (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: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -540.849884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.849884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.089171 (E_RNA) where: Base-Base interactions energy: -400.102 where: short stacking energy: -149.405 Base-Backbone interact. energy: -0.004 local terms energy: -141.406129 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -471.419596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.419596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.533093 (E_RNA) where: Base-Base interactions energy: -345.532 where: short stacking energy: -130.190 Base-Backbone interact. energy: -0.352 local terms energy: -135.648569 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -409.316981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.316981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.242326 (E_RNA) where: Base-Base interactions energy: -318.042 where: short stacking energy: -119.730 Base-Backbone interact. energy: 3.361 local terms energy: -106.561475 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 11.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -364.569512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.569512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.206687 (E_RNA) where: Base-Base interactions energy: -261.427 where: short stacking energy: -99.182 Base-Backbone interact. energy: 2.496 local terms energy: -115.982478 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 9.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -346.103447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.103447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.734018 (E_RNA) where: Base-Base interactions energy: -244.541 where: short stacking energy: -101.170 Base-Backbone interact. energy: -0.749 local terms energy: -115.443086 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 14.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -548.563339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.563339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.507521 (E_RNA) where: Base-Base interactions energy: -390.587 where: short stacking energy: -144.962 Base-Backbone interact. energy: -0.159 local terms energy: -159.761187 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 1.944 (S_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: 17 Temperature: 0.950000 Total energy: -527.577712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.577712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.387660 (E_RNA) where: Base-Base interactions energy: -384.795 where: short stacking energy: -138.315 Base-Backbone interact. energy: 0.917 local terms energy: -144.509646 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -540.225066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.225066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.752844 (E_RNA) where: Base-Base interactions energy: -398.131 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.453 local terms energy: -146.168061 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -487.187121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.187121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.343577 (E_RNA) where: Base-Base interactions energy: -354.502 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.024 local terms energy: -142.817247 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 10.156 (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: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -492.307258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.307258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.578401 (E_RNA) where: Base-Base interactions energy: -363.083 where: short stacking energy: -135.904 Base-Backbone interact. energy: -0.693 local terms energy: -132.802077 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -475.399085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.399085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.819436 (E_RNA) where: Base-Base interactions energy: -345.570 where: short stacking energy: -133.963 Base-Backbone interact. energy: -0.974 local terms energy: -136.275178 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -556.110677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.110677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.704424 (E_RNA) where: Base-Base interactions energy: -409.119 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.011 local terms energy: -147.574283 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -45.824 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: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -425.321236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.321236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.759612 (E_RNA) where: Base-Base interactions energy: -319.795 where: short stacking energy: -119.273 Base-Backbone interact. energy: -0.989 local terms energy: -109.976005 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -399.525491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.525491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.003284 (E_RNA) where: Base-Base interactions energy: -288.921 where: short stacking energy: -117.608 Base-Backbone interact. energy: -0.758 local terms energy: -118.324700 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 8.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -372.949440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.949440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.727723 (E_RNA) where: Base-Base interactions energy: -288.473 where: short stacking energy: -107.585 Base-Backbone interact. energy: -0.190 local terms energy: -100.850936 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 15.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -542.406128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.406128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.601483 (E_RNA) where: Base-Base interactions energy: -387.771 where: short stacking energy: -153.754 Base-Backbone interact. energy: 0.035 local terms energy: -157.865282 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -538.096133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.096133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.618307 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.108 local terms energy: -151.110109 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -511.103942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.103942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.481755 (E_RNA) where: Base-Base interactions energy: -375.769 where: short stacking energy: -139.867 Base-Backbone interact. energy: -0.355 local terms energy: -139.357979 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -493.431443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.431443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.145365 (E_RNA) where: Base-Base interactions energy: -359.044 where: short stacking energy: -137.711 Base-Backbone interact. energy: -0.042 local terms energy: -141.059399 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 6.714 (S_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: 18 Temperature: 1.100000 Total energy: -499.763399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.763399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.639032 (E_RNA) where: Base-Base interactions energy: -373.374 where: short stacking energy: -137.980 Base-Backbone interact. energy: -0.559 local terms energy: -131.166995 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -493.260414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.260414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.226429 (E_RNA) where: Base-Base interactions energy: -367.770 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.464 local terms energy: -136.992283 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 11.966 (S_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: 18 Temperature: 1.200000 Total energy: -549.506795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.506795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.045735 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.002 local terms energy: -136.493038 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -428.320848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.320848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.578575 (E_RNA) where: Base-Base interactions energy: -316.392 where: short stacking energy: -115.627 Base-Backbone interact. energy: -1.414 local terms energy: -118.771964 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 8.258 (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: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -399.960856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.960856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.057479 (E_RNA) where: Base-Base interactions energy: -298.429 where: short stacking energy: -110.726 Base-Backbone interact. energy: -0.182 local terms energy: -110.447215 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 9.097 (S_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: 18 Temperature: 1.350000 Total energy: -316.708846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.708846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.793372 (E_RNA) where: Base-Base interactions energy: -229.785 where: short stacking energy: -98.206 Base-Backbone interact. energy: -0.636 local terms energy: -104.372756 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 18.085 (S_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: 19 Temperature: 0.900000 Total energy: -519.437208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.437208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.240664 (E_RNA) where: Base-Base interactions energy: -377.619 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.575 local terms energy: -144.045885 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 2.803 (S_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: 19 Temperature: 0.950000 Total energy: -517.282146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.282146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.132095 (E_RNA) where: Base-Base interactions energy: -390.421 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.356 local terms energy: -130.355293 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -522.621940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.621940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.769067 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -141.256 Base-Backbone interact. energy: 0.383 local terms energy: -136.221436 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 3.147 (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: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -501.643360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.643360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.514086 (E_RNA) where: Base-Base interactions energy: -366.446 where: short stacking energy: -145.177 Base-Backbone interact. energy: -0.001 local terms energy: -142.066983 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -493.414230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.414230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.307965 (E_RNA) where: Base-Base interactions energy: -370.351 where: short stacking energy: -143.499 Base-Backbone interact. energy: -1.017 local terms energy: -127.940892 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -559.449998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.449998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.622483 (E_RNA) where: Base-Base interactions energy: -418.744 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.002 local terms energy: -141.053895 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -484.284145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.284145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.661834 (E_RNA) where: Base-Base interactions energy: -355.633 where: short stacking energy: -133.847 Base-Backbone interact. energy: -1.053 local terms energy: -136.975696 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 9.378 (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: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -409.273285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.273285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.277442 (E_RNA) where: Base-Base interactions energy: -294.147 where: short stacking energy: -100.810 Base-Backbone interact. energy: 1.824 local terms energy: -122.954682 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -399.204541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.204541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.143200 (E_RNA) where: Base-Base interactions energy: -306.155 where: short stacking energy: -117.105 Base-Backbone interact. energy: 6.103 local terms energy: -110.203613 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -409.500428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.500428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.627559 (E_RNA) where: Base-Base interactions energy: -314.539 where: short stacking energy: -113.198 Base-Backbone interact. energy: 1.101 local terms energy: -106.403792 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 10.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -535.189300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.189300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.984271 (E_RNA) where: Base-Base interactions energy: -391.000 where: short stacking energy: -147.339 Base-Backbone interact. energy: -0.284 local terms energy: -145.699947 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -516.617864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.617864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.745212 (E_RNA) where: Base-Base interactions energy: -377.415 where: short stacking energy: -150.814 Base-Backbone interact. energy: 0.122 local terms energy: -142.452176 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 3.127 (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: 20 Temperature: 1.000000 Total energy: -505.827094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.827094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.783228 (E_RNA) where: Base-Base interactions energy: -371.529 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.095 local terms energy: -141.158811 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -533.585200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.585200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.507138 (E_RNA) where: Base-Base interactions energy: -384.509 where: short stacking energy: -149.069 Base-Backbone interact. energy: -0.065 local terms energy: -153.932893 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -560.753086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.753086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.933666 (E_RNA) where: Base-Base interactions energy: -408.353 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.001 local terms energy: -152.579478 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -484.731220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.731220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.745682 (E_RNA) where: Base-Base interactions energy: -357.491 where: short stacking energy: -131.186 Base-Backbone interact. energy: -0.972 local terms energy: -132.282677 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -486.517138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.517138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.293873 (E_RNA) where: Base-Base interactions energy: -365.894 where: short stacking energy: -137.688 Base-Backbone interact. energy: -0.988 local terms energy: -128.411422 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -419.203381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.203381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.727665 (E_RNA) where: Base-Base interactions energy: -322.907 where: short stacking energy: -113.523 Base-Backbone interact. energy: -0.030 local terms energy: -107.790161 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 11.524 (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: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -425.279264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.279264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.522441 (E_RNA) where: Base-Base interactions energy: -307.738 where: short stacking energy: -124.670 Base-Backbone interact. energy: -0.320 local terms energy: -132.464595 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 15.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -402.147030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.147030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.627462 (E_RNA) where: Base-Base interactions energy: -297.660 where: short stacking energy: -110.027 Base-Backbone interact. energy: 1.468 local terms energy: -113.436183 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -527.241382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.241382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.096672 (E_RNA) where: Base-Base interactions energy: -383.946 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.252 local terms energy: -147.898191 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 4.855 (S_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: 21 Temperature: 0.950000 Total energy: -536.646088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.646088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.930689 (E_RNA) where: Base-Base interactions energy: -387.613 where: short stacking energy: -142.123 Base-Backbone interact. energy: -0.022 local terms energy: -149.295849 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -520.327059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.327059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.559920 (E_RNA) where: Base-Base interactions energy: -386.381 where: short stacking energy: -131.973 Base-Backbone interact. energy: 2.368 local terms energy: -138.547135 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -570.882952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.882952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076228 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.576 local terms energy: -138.333450 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -46.663 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: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -517.205998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.205998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.498705 (E_RNA) where: Base-Base interactions energy: -378.156 where: short stacking energy: -147.999 Base-Backbone interact. energy: -0.142 local terms energy: -144.200957 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 5.293 (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: 21 Temperature: 1.150000 Total energy: -495.699576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.699576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.963834 (E_RNA) where: Base-Base interactions energy: -355.279 where: short stacking energy: -135.277 Base-Backbone interact. energy: 1.197 local terms energy: -149.881762 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 8.264 (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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -488.934072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.934072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.853804 (E_RNA) where: Base-Base interactions energy: -356.007 where: short stacking energy: -134.380 Base-Backbone interact. energy: -0.907 local terms energy: -139.939707 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 7.920 (S_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: 21 Temperature: 1.250000 Total energy: -425.614543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.614543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.665409 (E_RNA) where: Base-Base interactions energy: -310.489 where: short stacking energy: -124.292 Base-Backbone interact. energy: -0.540 local terms energy: -125.636562 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -413.639954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.639954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.101012 (E_RNA) where: Base-Base interactions energy: -310.887 where: short stacking energy: -117.533 Base-Backbone interact. energy: -0.173 local terms energy: -107.041269 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 4.461 (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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -378.355580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.355580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.521392 (E_RNA) where: Base-Base interactions energy: -273.838 where: short stacking energy: -97.932 Base-Backbone interact. energy: 0.040 local terms energy: -116.723672 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 12.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -550.035836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.035836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.654777 (E_RNA) where: Base-Base interactions energy: -393.794 where: short stacking energy: -144.657 Base-Backbone interact. energy: 0.571 local terms energy: -157.432388 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -39.143 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: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -527.293994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.293994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.376040 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -147.332 Base-Backbone interact. energy: -0.278 local terms energy: -137.879146 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -585.729472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.729472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.795498 (E_RNA) where: Base-Base interactions energy: -437.890 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.011 local terms energy: -147.894249 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -510.005061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.005061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.091896 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.021 local terms energy: -132.800234 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 2.087 (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: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -495.253036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.253036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.923670 (E_RNA) where: Base-Base interactions energy: -362.208 where: short stacking energy: -136.896 Base-Backbone interact. energy: 0.473 local terms energy: -141.188496 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -504.949815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.949815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.253750 (E_RNA) where: Base-Base interactions energy: -357.220 where: short stacking energy: -141.674 Base-Backbone interact. energy: -0.216 local terms energy: -153.818143 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -481.647399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.647399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.254530 (E_RNA) where: Base-Base interactions energy: -349.632 where: short stacking energy: -131.616 Base-Backbone interact. energy: 1.360 local terms energy: -136.983015 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -427.803080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.803080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.823357 (E_RNA) where: Base-Base interactions energy: -307.796 where: short stacking energy: -109.737 Base-Backbone interact. energy: -0.255 local terms energy: -128.771888 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -387.215520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.215520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.698517 (E_RNA) where: Base-Base interactions energy: -294.699 where: short stacking energy: -105.234 Base-Backbone interact. energy: -0.962 local terms energy: -106.037648 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 14.483 (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: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -356.972999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.972999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.944615 (E_RNA) where: Base-Base interactions energy: -249.449 where: short stacking energy: -87.299 Base-Backbone interact. energy: -0.236 local terms energy: -116.259565 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -550.023157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.023157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.627420 (E_RNA) where: Base-Base interactions energy: -405.359 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.037 local terms energy: -146.231461 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -40.402 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: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -595.648611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.648611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.864819 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.002 local terms energy: -159.441080 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -522.390617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.390617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.194176 (E_RNA) where: Base-Base interactions energy: -384.595 where: short stacking energy: -143.568 Base-Backbone interact. energy: 0.296 local terms energy: -138.894587 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -506.278482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.278482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.982752 (E_RNA) where: Base-Base interactions energy: -379.615 where: short stacking energy: -140.314 Base-Backbone interact. energy: 0.316 local terms energy: -129.684469 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -493.754009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.754009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.626118 (E_RNA) where: Base-Base interactions energy: -354.336 where: short stacking energy: -128.991 Base-Backbone interact. energy: -1.097 local terms energy: -143.193194 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -493.609784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.609784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.405855 (E_RNA) where: Base-Base interactions energy: -374.402 where: short stacking energy: -150.234 Base-Backbone interact. energy: 4.034 local terms energy: -131.038318 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -496.198992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.198992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.783544 (E_RNA) where: Base-Base interactions energy: -368.428 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.051 local terms energy: -132.305383 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -491.596217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.596217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.456384 (E_RNA) where: Base-Base interactions energy: -356.482 where: short stacking energy: -140.218 Base-Backbone interact. energy: 0.493 local terms energy: -140.466849 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 4.860 (S_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: 23 Temperature: 1.300000 Total energy: -427.841492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.841492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.696801 (E_RNA) where: Base-Base interactions energy: -326.307 where: short stacking energy: -116.170 Base-Backbone interact. energy: 0.553 local terms energy: -111.942150 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 9.855 (S_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: 23 Temperature: 1.350000 Total energy: -379.862209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.862209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.275584 (E_RNA) where: Base-Base interactions energy: -276.104 where: short stacking energy: -112.130 Base-Backbone interact. energy: -0.178 local terms energy: -117.994271 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 14.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -606.385591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.385591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.629730 (E_RNA) where: Base-Base interactions energy: -449.765 where: short stacking energy: -177.192 Base-Backbone interact. energy: -0.001 local terms energy: -156.864148 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -51.834 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: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -543.952694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.952694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.784108 (E_RNA) where: Base-Base interactions energy: -407.926 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.017 local terms energy: -136.841241 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -507.957423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.957423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.299903 (E_RNA) where: Base-Base interactions energy: -360.165 where: short stacking energy: -135.029 Base-Backbone interact. energy: 1.586 local terms energy: -151.720982 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -506.812311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.812311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.318485 (E_RNA) where: Base-Base interactions energy: -372.519 where: short stacking energy: -147.588 Base-Backbone interact. energy: -0.368 local terms energy: -142.431882 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -494.467352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.467352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.472552 (E_RNA) where: Base-Base interactions energy: -368.728 where: short stacking energy: -136.604 Base-Backbone interact. energy: -0.751 local terms energy: -128.994235 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -485.853619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.853619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.619778 (E_RNA) where: Base-Base interactions energy: -360.334 where: short stacking energy: -131.855 Base-Backbone interact. energy: -0.876 local terms energy: -134.341416 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -493.218938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.218938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.586526 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -131.057 Base-Backbone interact. energy: -0.563 local terms energy: -139.490611 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 7.368 (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: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -495.281124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.281124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.361433 (E_RNA) where: Base-Base interactions energy: -369.478 where: short stacking energy: -135.254 Base-Backbone interact. energy: 3.090 local terms energy: -132.555389 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -433.119784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.119784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.343739 (E_RNA) where: Base-Base interactions energy: -323.159 where: short stacking energy: -129.461 Base-Backbone interact. energy: 3.563 local terms energy: -129.747816 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 16.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -364.426124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.426124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.349260 (E_RNA) where: Base-Base interactions energy: -271.781 where: short stacking energy: -91.890 Base-Backbone interact. energy: 1.672 local terms energy: -108.240742 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 13.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -605.932550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.932550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.228987 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.002 local terms energy: -168.609722 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.226 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -548.028865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.028865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748330 (E_RNA) where: Base-Base interactions energy: -398.734 where: short stacking energy: -147.204 Base-Backbone interact. energy: -0.067 local terms energy: -149.947577 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -40.337 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: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -510.191042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.191042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.240634 (E_RNA) where: Base-Base interactions energy: -363.925 where: short stacking energy: -140.649 Base-Backbone interact. energy: 0.179 local terms energy: -150.494876 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -518.661181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.661181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.369781 (E_RNA) where: Base-Base interactions energy: -381.534 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.371 local terms energy: -142.967313 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -492.058031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.058031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.659362 (E_RNA) where: Base-Base interactions energy: -361.205 where: short stacking energy: -137.566 Base-Backbone interact. energy: -1.215 local terms energy: -135.239912 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 5.601 (S_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: 25 Temperature: 1.150000 Total energy: -510.816544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.816544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.549866 (E_RNA) where: Base-Base interactions energy: -370.283 where: short stacking energy: -145.492 Base-Backbone interact. energy: -0.800 local terms energy: -144.466815 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 4.733 (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: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -493.903380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.903380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.331063 (E_RNA) where: Base-Base interactions energy: -366.482 where: short stacking energy: -141.753 Base-Backbone interact. energy: -0.059 local terms energy: -136.875490 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -434.048132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.048132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.503190 (E_RNA) where: Base-Base interactions energy: -332.318 where: short stacking energy: -125.375 Base-Backbone interact. energy: -0.118 local terms energy: -116.066416 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 14.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -475.885769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.885769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.309278 (E_RNA) where: Base-Base interactions energy: -349.207 where: short stacking energy: -127.969 Base-Backbone interact. energy: -0.240 local terms energy: -128.862603 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -348.879006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.879006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.650463 (E_RNA) where: Base-Base interactions energy: -244.764 where: short stacking energy: -101.278 Base-Backbone interact. energy: 0.081 local terms energy: -113.411678 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -601.281775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.281775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.617061 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.000 local terms energy: -164.081421 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -544.088246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.088246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.496236 (E_RNA) where: Base-Base interactions energy: -405.247 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.099 local terms energy: -140.149608 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -539.865119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.865119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.703548 (E_RNA) where: Base-Base interactions energy: -392.584 where: short stacking energy: -155.940 Base-Backbone interact. energy: -1.310 local terms energy: -152.810291 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -508.012772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.012772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.366490 (E_RNA) where: Base-Base interactions energy: -382.941 where: short stacking energy: -140.165 Base-Backbone interact. energy: 0.292 local terms energy: -126.717171 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 1.354 (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: 26 Temperature: 1.100000 Total energy: -505.908495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.908495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.938341 (E_RNA) where: Base-Base interactions energy: -363.716 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.416 local terms energy: -144.805837 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 3.030 (S_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: 26 Temperature: 1.150000 Total energy: -485.519093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.519093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.125499 (E_RNA) where: Base-Base interactions energy: -372.507 where: short stacking energy: -138.696 Base-Backbone interact. energy: -1.031 local terms energy: -114.587599 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 2.606 (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: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -446.993118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.993118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.033804 (E_RNA) where: Base-Base interactions energy: -321.475 where: short stacking energy: -124.751 Base-Backbone interact. energy: -0.784 local terms energy: -137.237562 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 12.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -473.353259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.353259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.004845 (E_RNA) where: Base-Base interactions energy: -339.015 where: short stacking energy: -124.557 Base-Backbone interact. energy: -0.898 local terms energy: -142.831946 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -482.822453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.822453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.605085 (E_RNA) where: Base-Base interactions energy: -361.187 where: short stacking energy: -142.801 Base-Backbone interact. energy: -0.194 local terms energy: -128.223809 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -346.028804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.028804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.472061 (E_RNA) where: Base-Base interactions energy: -243.267 where: short stacking energy: -91.250 Base-Backbone interact. energy: -1.415 local terms energy: -112.034584 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -23.238 Dist. restrs. and SS energy: 10.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -606.371525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.371525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.624311 (E_RNA) where: Base-Base interactions energy: -443.959 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.001 local terms energy: -162.664882 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.327 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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -541.987438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.987438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.796631 (E_RNA) where: Base-Base interactions energy: -392.790 where: short stacking energy: -146.553 Base-Backbone interact. energy: -0.107 local terms energy: -149.900246 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -521.904719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.904719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243179 (E_RNA) where: Base-Base interactions energy: -387.754 where: short stacking energy: -147.641 Base-Backbone interact. energy: -0.759 local terms energy: -140.730035 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -515.814774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.814774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.408726 (E_RNA) where: Base-Base interactions energy: -371.328 where: short stacking energy: -140.630 Base-Backbone interact. energy: 1.796 local terms energy: -152.876844 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -501.779860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.779860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.291064 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -144.656 Base-Backbone interact. energy: 0.351 local terms energy: -136.440354 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -478.183348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.183348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.261359 (E_RNA) where: Base-Base interactions energy: -357.182 where: short stacking energy: -132.394 Base-Backbone interact. energy: -1.274 local terms energy: -123.805720 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -38.516 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: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -449.782269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.782269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.189376 (E_RNA) where: Base-Base interactions energy: -331.918 where: short stacking energy: -116.323 Base-Backbone interact. energy: 1.759 local terms energy: -128.961966 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -473.354353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.354353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.523300 (E_RNA) where: Base-Base interactions energy: -341.496 where: short stacking energy: -129.300 Base-Backbone interact. energy: -0.262 local terms energy: -135.764596 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -465.606721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.606721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.543272 (E_RNA) where: Base-Base interactions energy: -348.966 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.883 local terms energy: -120.048544 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -348.717944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.717944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.851383 (E_RNA) where: Base-Base interactions energy: -264.563 where: short stacking energy: -98.957 Base-Backbone interact. energy: -0.878 local terms energy: -101.410785 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 18.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -603.526394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.688308 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.001 local terms energy: -164.445370 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -51.055 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -529.819968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.819968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.881601 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -145.635 Base-Backbone interact. energy: 0.590 local terms energy: -136.493694 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -533.750411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.750411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.327199 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.722 local terms energy: -141.544353 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 3.577 (S_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: 28 Temperature: 1.050000 Total energy: -511.789592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.789592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.488668 (E_RNA) where: Base-Base interactions energy: -374.827 where: short stacking energy: -138.635 Base-Backbone interact. energy: -0.633 local terms energy: -143.029272 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 6.699 (S_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: 28 Temperature: 1.100000 Total energy: -489.565327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.565327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836192 (E_RNA) where: Base-Base interactions energy: -352.457 where: short stacking energy: -134.672 Base-Backbone interact. energy: -0.865 local terms energy: -138.513528 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -463.322289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.322289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.953060 (E_RNA) where: Base-Base interactions energy: -344.595 where: short stacking energy: -138.343 Base-Backbone interact. energy: -0.496 local terms energy: -124.862191 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -487.550459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.550459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.879225 (E_RNA) where: Base-Base interactions energy: -364.889 where: short stacking energy: -131.637 Base-Backbone interact. energy: -0.194 local terms energy: -125.796931 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -456.156295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.156295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.421401 (E_RNA) where: Base-Base interactions energy: -343.062 where: short stacking energy: -122.540 Base-Backbone interact. energy: 0.222 local terms energy: -119.581252 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -466.880549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.880549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.275259 (E_RNA) where: Base-Base interactions energy: -358.677 where: short stacking energy: -138.756 Base-Backbone interact. energy: 4.061 local terms energy: -117.659320 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -344.032704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.032704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.401019 (E_RNA) where: Base-Base interactions energy: -249.003 where: short stacking energy: -86.964 Base-Backbone interact. energy: -0.479 local terms energy: -109.919657 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 15.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -600.117419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.117419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217441 (E_RNA) where: Base-Base interactions energy: -435.729 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.000 local terms energy: -164.488799 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -534.692182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.692182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.087732 (E_RNA) where: Base-Base interactions energy: -392.119 where: short stacking energy: -148.661 Base-Backbone interact. energy: 0.154 local terms energy: -145.122937 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -40.448 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: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -535.062240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.062240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.252612 (E_RNA) where: Base-Base interactions energy: -388.098 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.323 local terms energy: -151.831288 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -513.974553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.974553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.650714 (E_RNA) where: Base-Base interactions energy: -378.341 where: short stacking energy: -137.784 Base-Backbone interact. energy: 0.451 local terms energy: -137.760912 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -503.488192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.488192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.775061 (E_RNA) where: Base-Base interactions energy: -370.595 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.142 local terms energy: -135.038687 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -497.008501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.008501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.579140 (E_RNA) where: Base-Base interactions energy: -369.802 where: short stacking energy: -138.650 Base-Backbone interact. energy: -0.150 local terms energy: -129.627004 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -458.303292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.303292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.428018 (E_RNA) where: Base-Base interactions energy: -337.522 where: short stacking energy: -127.036 Base-Backbone interact. energy: -0.294 local terms energy: -125.612350 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 5.125 (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: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -465.683523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.683523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.827724 (E_RNA) where: Base-Base interactions energy: -349.669 where: short stacking energy: -131.844 Base-Backbone interact. energy: -0.538 local terms energy: -119.620201 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -427.272503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.272503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.565955 (E_RNA) where: Base-Base interactions energy: -333.104 where: short stacking energy: -118.214 Base-Backbone interact. energy: -0.385 local terms energy: -97.076177 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -341.911356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.911356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.091204 (E_RNA) where: Base-Base interactions energy: -227.608 where: short stacking energy: -71.234 Base-Backbone interact. energy: -0.886 local terms energy: -127.597279 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 14.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -595.785026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.785026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.031482 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.001 local terms energy: -161.316140 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -537.930757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.930757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.308207 (E_RNA) where: Base-Base interactions energy: -390.269 where: short stacking energy: -142.983 Base-Backbone interact. energy: 1.365 local terms energy: -149.404429 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -38.756 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -523.666998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.666998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.432758 (E_RNA) where: Base-Base interactions energy: -380.885 where: short stacking energy: -139.305 Base-Backbone interact. energy: 0.835 local terms energy: -144.382695 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -527.402732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.402732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.177169 (E_RNA) where: Base-Base interactions energy: -384.282 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.272 local terms energy: -146.623695 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -41.536 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: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -490.932038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.932038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.080436 (E_RNA) where: Base-Base interactions energy: -359.074 where: short stacking energy: -132.823 Base-Backbone interact. energy: -0.099 local terms energy: -135.907647 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 4.148 (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: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -494.547797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.547797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.397414 (E_RNA) where: Base-Base interactions energy: -358.505 where: short stacking energy: -136.786 Base-Backbone interact. energy: -0.043 local terms energy: -142.849457 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 6.850 (S_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: -467.945055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.945055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.649058 (E_RNA) where: Base-Base interactions energy: -348.181 where: short stacking energy: -134.511 Base-Backbone interact. energy: -0.605 local terms energy: -127.915017 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -500.825368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.825368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.152151 (E_RNA) where: Base-Base interactions energy: -380.820 where: short stacking energy: -143.432 Base-Backbone interact. energy: 0.218 local terms energy: -122.473263 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -428.202910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.202910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.361288 (E_RNA) where: Base-Base interactions energy: -304.960 where: short stacking energy: -111.370 Base-Backbone interact. energy: -0.551 local terms energy: -131.850148 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 9.158 (S_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: 30 Temperature: 1.350000 Total energy: -313.763763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.763763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.468087 (E_RNA) where: Base-Base interactions energy: -213.396 where: short stacking energy: -75.078 Base-Backbone interact. energy: -0.181 local terms energy: -111.890647 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 11.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -602.384599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.384599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.452737 (E_RNA) where: Base-Base interactions energy: -438.918 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.045 local terms energy: -163.490126 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -535.333063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.333063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.883057 (E_RNA) where: Base-Base interactions energy: -379.601 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.366 local terms energy: -156.915766 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 1.550 (S_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: 31 Temperature: 1.000000 Total energy: -525.899790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.899790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.102639 (E_RNA) where: Base-Base interactions energy: -391.094 where: short stacking energy: -143.858 Base-Backbone interact. energy: -0.233 local terms energy: -135.776212 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -522.947599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.947599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.559133 (E_RNA) where: Base-Base interactions energy: -394.054 where: short stacking energy: -141.408 Base-Backbone interact. energy: 0.540 local terms energy: -132.045073 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -509.422301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.422301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.629729 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -145.346 Base-Backbone interact. energy: 0.038 local terms energy: -141.852317 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -492.358394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.358394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.809494 (E_RNA) where: Base-Base interactions energy: -362.000 where: short stacking energy: -133.648 Base-Backbone interact. energy: 0.068 local terms energy: -132.058940 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -500.135815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.135815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.836922 (E_RNA) where: Base-Base interactions energy: -366.113 where: short stacking energy: -135.024 Base-Backbone interact. energy: 0.525 local terms energy: -135.249040 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -443.500499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.500499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.556045 (E_RNA) where: Base-Base interactions energy: -327.961 where: short stacking energy: -127.164 Base-Backbone interact. energy: -1.609 local terms energy: -119.985593 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -497.914719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.914719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.920271 (E_RNA) where: Base-Base interactions energy: -378.521 where: short stacking energy: -144.369 Base-Backbone interact. energy: -0.465 local terms energy: -121.576166 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -356.445090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.445090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.525420 (E_RNA) where: Base-Base interactions energy: -256.331 where: short stacking energy: -105.930 Base-Backbone interact. energy: 0.843 local terms energy: -110.504365 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 9.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -603.826741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.826741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.251236 (E_RNA) where: Base-Base interactions energy: -441.265 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.178 local terms energy: -162.808104 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -546.995344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.995344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.782850 (E_RNA) where: Base-Base interactions energy: -400.499 where: short stacking energy: -144.359 Base-Backbone interact. energy: 0.623 local terms energy: -147.907464 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -40.474 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: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -534.823936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.823936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.208675 (E_RNA) where: Base-Base interactions energy: -396.879 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.871 local terms energy: -139.458599 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -520.449067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.449067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.004882 (E_RNA) where: Base-Base interactions energy: -384.207 where: short stacking energy: -143.451 Base-Backbone interact. energy: 2.137 local terms energy: -138.934177 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -37.595 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: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -501.873248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.873248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.121302 (E_RNA) where: Base-Base interactions energy: -358.182 where: short stacking energy: -132.801 Base-Backbone interact. energy: -0.270 local terms energy: -145.668457 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -499.036859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.036859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.540905 (E_RNA) where: Base-Base interactions energy: -363.768 where: short stacking energy: -143.400 Base-Backbone interact. energy: -0.535 local terms energy: -143.237950 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -448.742148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.742148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.430243 (E_RNA) where: Base-Base interactions energy: -327.603 where: short stacking energy: -123.866 Base-Backbone interact. energy: -0.092 local terms energy: -123.735250 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -499.173265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.173265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.930388 (E_RNA) where: Base-Base interactions energy: -376.957 where: short stacking energy: -137.454 Base-Backbone interact. energy: 1.248 local terms energy: -124.220856 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -36.384 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: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -506.563591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.563591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.686065 (E_RNA) where: Base-Base interactions energy: -374.062 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.527 local terms energy: -135.008517 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -357.051605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.051605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.782689 (E_RNA) where: Base-Base interactions energy: -264.757 where: short stacking energy: -100.801 Base-Backbone interact. energy: 0.213 local terms energy: -105.238770 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 12.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -606.281478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.281478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.441923 (E_RNA) where: Base-Base interactions energy: -444.537 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.156 local terms energy: -161.748720 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.152 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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -542.501243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.501243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.138950 (E_RNA) where: Base-Base interactions energy: -392.906 where: short stacking energy: -138.317 Base-Backbone interact. energy: -0.964 local terms energy: -149.269342 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -544.883602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.883602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.387846 (E_RNA) where: Base-Base interactions energy: -396.946 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.324 local terms energy: -148.117250 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -41.928 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: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -511.503571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.503571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.725382 (E_RNA) where: Base-Base interactions energy: -372.283 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.212 local terms energy: -143.230564 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -524.292569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.292569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.472154 (E_RNA) where: Base-Base interactions energy: -384.582 where: short stacking energy: -145.303 Base-Backbone interact. energy: 6.636 local terms energy: -147.526881 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -465.473911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.473911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.806114 (E_RNA) where: Base-Base interactions energy: -333.004 where: short stacking energy: -121.228 Base-Backbone interact. energy: -1.353 local terms energy: -135.449043 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -479.519193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.519193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.592484 (E_RNA) where: Base-Base interactions energy: -347.852 where: short stacking energy: -129.870 Base-Backbone interact. energy: -0.096 local terms energy: -135.485376 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -500.562090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.562090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.359535 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -134.217 Base-Backbone interact. energy: -0.070 local terms energy: -128.834433 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -508.618732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.618732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.056861 (E_RNA) where: Base-Base interactions energy: -376.280 where: short stacking energy: -136.175 Base-Backbone interact. energy: -0.548 local terms energy: -134.564592 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -366.825519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.825519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.115732 (E_RNA) where: Base-Base interactions energy: -271.987 where: short stacking energy: -106.138 Base-Backbone interact. energy: 2.624 local terms energy: -109.023127 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 11.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -612.499250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.499250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.499250 (E_RNA) where: Base-Base interactions energy: -442.549 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.000 local terms energy: -169.949914 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -544.502889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.502889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.823217 (E_RNA) where: Base-Base interactions energy: -389.280 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.308 local terms energy: -155.235421 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -38.451 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: 34 Temperature: 1.000000 Total energy: -536.791743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.791743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.183250 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -146.991 Base-Backbone interact. energy: 1.372 local terms energy: -146.777190 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -554.376210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.376210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.024801 (E_RNA) where: Base-Base interactions energy: -407.709 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.109 local terms energy: -148.207337 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -526.489848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.489848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.532247 (E_RNA) where: Base-Base interactions energy: -392.771 where: short stacking energy: -145.260 Base-Backbone interact. energy: -0.898 local terms energy: -134.862553 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -37.009 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: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -483.167136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.167136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.671051 (E_RNA) where: Base-Base interactions energy: -335.792 where: short stacking energy: -126.969 Base-Backbone interact. energy: -1.530 local terms energy: -149.349541 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -529.646824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.646824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.350552 (E_RNA) where: Base-Base interactions energy: -391.677 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.274 local terms energy: -138.399654 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -484.274152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.274152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.314264 (E_RNA) where: Base-Base interactions energy: -362.832 where: short stacking energy: -132.561 Base-Backbone interact. energy: -0.391 local terms energy: -125.090629 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -517.006463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.006463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.871866 (E_RNA) where: Base-Base interactions energy: -388.571 where: short stacking energy: -145.331 Base-Backbone interact. energy: -0.487 local terms energy: -128.814187 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -390.931658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.931658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.012758 (E_RNA) where: Base-Base interactions energy: -287.064 where: short stacking energy: -100.092 Base-Backbone interact. energy: -0.603 local terms energy: -109.345880 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -604.174888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.174888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.253745 (E_RNA) where: Base-Base interactions energy: -446.866 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.122 local terms energy: -157.265916 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -541.107957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.107957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.009992 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -150.443 Base-Backbone interact. energy: -1.595 local terms energy: -149.728747 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -40.314 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: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -549.802420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.802420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.000412 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -150.396 Base-Backbone interact. energy: -1.405 local terms energy: -146.166810 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -524.023756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.023756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.537829 (E_RNA) where: Base-Base interactions energy: -384.585 where: short stacking energy: -145.270 Base-Backbone interact. energy: 0.709 local terms energy: -141.662911 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -535.186913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.186913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.541096 (E_RNA) where: Base-Base interactions energy: -387.968 where: short stacking energy: -143.260 Base-Backbone interact. energy: 0.428 local terms energy: -150.000804 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 2.354 (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: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -526.952093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.952093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.255441 (E_RNA) where: Base-Base interactions energy: -396.491 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.753 local terms energy: -130.011440 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -43.994 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: 35 Temperature: 1.200000 Total energy: -475.616924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.616924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.443065 (E_RNA) where: Base-Base interactions energy: -353.028 where: short stacking energy: -117.661 Base-Backbone interact. energy: 0.889 local terms energy: -126.304328 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -528.758392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.758392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.911594 (E_RNA) where: Base-Base interactions energy: -400.516 where: short stacking energy: -146.499 Base-Backbone interact. energy: 0.164 local terms energy: -128.559722 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -459.027552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.027552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.169336 (E_RNA) where: Base-Base interactions energy: -350.109 where: short stacking energy: -133.042 Base-Backbone interact. energy: -0.421 local terms energy: -113.638946 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 5.142 (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: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -387.924247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.924247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.661694 (E_RNA) where: Base-Base interactions energy: -292.526 where: short stacking energy: -101.618 Base-Backbone interact. energy: 1.637 local terms energy: -101.792858 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 4.737 (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: 36 Temperature: 0.900000 Total energy: -598.915644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.915644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.270210 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.000 local terms energy: -171.897478 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -48.193 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -538.777957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.777957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.386878 (E_RNA) where: Base-Base interactions energy: -388.792 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.140 local terms energy: -150.454709 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -38.684 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: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -548.846575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.846575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.938662 (E_RNA) where: Base-Base interactions energy: -402.687 where: short stacking energy: -150.040 Base-Backbone interact. energy: -1.065 local terms energy: -145.186380 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -515.603790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.603790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.404635 (E_RNA) where: Base-Base interactions energy: -380.877 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.284 local terms energy: -135.434072 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -549.039291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.039291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.910217 (E_RNA) where: Base-Base interactions energy: -413.183 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.398 local terms energy: -138.328615 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -537.936067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.936067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.310554 (E_RNA) where: Base-Base interactions energy: -397.164 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.408 local terms energy: -140.738261 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -44.821 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: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -533.860182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.860182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.338527 (E_RNA) where: Base-Base interactions energy: -410.157 where: short stacking energy: -153.881 Base-Backbone interact. energy: 0.153 local terms energy: -124.630288 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -477.773813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.773813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.833668 (E_RNA) where: Base-Base interactions energy: -365.352 where: short stacking energy: -126.771 Base-Backbone interact. energy: 0.242 local terms energy: -115.723306 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -473.866937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.866937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.396749 (E_RNA) where: Base-Base interactions energy: -350.734 where: short stacking energy: -132.574 Base-Backbone interact. energy: -1.009 local terms energy: -131.654563 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 9.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -396.995780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.995780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.503623 (E_RNA) where: Base-Base interactions energy: -303.247 where: short stacking energy: -103.081 Base-Backbone interact. energy: -1.862 local terms energy: -95.395207 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 3.508 (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: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -606.098982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.098982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.641258 (E_RNA) where: Base-Base interactions energy: -447.160 where: short stacking energy: -174.999 Base-Backbone interact. energy: -0.003 local terms energy: -159.478101 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -50.673 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: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -567.555071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.958421 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -154.027 Base-Backbone interact. energy: 0.989 local terms energy: -151.490671 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -44.428 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: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -530.102228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.102228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.577816 (E_RNA) where: Base-Base interactions energy: -391.988 where: short stacking energy: -141.455 Base-Backbone interact. energy: -0.388 local terms energy: -139.202438 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -549.941081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.941081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.120305 (E_RNA) where: Base-Base interactions energy: -407.662 where: short stacking energy: -153.635 Base-Backbone interact. energy: -1.475 local terms energy: -140.983453 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -42.127 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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -528.157395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.157395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.029906 (E_RNA) where: Base-Base interactions energy: -394.887 where: short stacking energy: -145.074 Base-Backbone interact. energy: 3.868 local terms energy: -140.905603 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.894 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -544.886566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.886566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.243518 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.330 local terms energy: -143.364393 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -44.265 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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -536.286095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.286095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.778076 (E_RNA) where: Base-Base interactions energy: -390.596 where: short stacking energy: -141.650 Base-Backbone interact. energy: -0.513 local terms energy: -145.669587 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -468.016295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.016295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.658381 (E_RNA) where: Base-Base interactions energy: -352.854 where: short stacking energy: -134.547 Base-Backbone interact. energy: -0.412 local terms energy: -122.392310 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 7.642 (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: 37 Temperature: 1.300000 Total energy: -463.788325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.788325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.528440 (E_RNA) where: Base-Base interactions energy: -343.882 where: short stacking energy: -122.355 Base-Backbone interact. energy: -0.458 local terms energy: -121.187837 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -34.797 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: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -390.917182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.917182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.754277 (E_RNA) where: Base-Base interactions energy: -295.659 where: short stacking energy: -102.046 Base-Backbone interact. energy: -0.148 local terms energy: -102.981866 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -609.181527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.181527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.632375 (E_RNA) where: Base-Base interactions energy: -447.238 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.001 local terms energy: -162.712029 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -579.887931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.887931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.937230 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.684 local terms energy: -150.803512 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -559.858189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.858189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.102237 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.250 local terms energy: -148.110721 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -43.925 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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -535.183460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.183460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.204726 (E_RNA) where: Base-Base interactions energy: -399.322 where: short stacking energy: -147.828 Base-Backbone interact. energy: 3.856 local terms energy: -140.738898 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -551.466397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.466397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.649466 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.240 local terms energy: -141.460538 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -41.811 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: 38 Temperature: 1.150000 Total energy: -526.341430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.341430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.039175 (E_RNA) where: Base-Base interactions energy: -384.267 where: short stacking energy: -133.443 Base-Backbone interact. energy: 0.516 local terms energy: -143.287692 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -38.301 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -543.712814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.712814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.818000 (E_RNA) where: Base-Base interactions energy: -407.160 where: short stacking energy: -150.154 Base-Backbone interact. energy: 1.229 local terms energy: -137.887657 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -474.455489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.455489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.728165 (E_RNA) where: Base-Base interactions energy: -358.240 where: short stacking energy: -133.243 Base-Backbone interact. energy: -0.405 local terms energy: -121.083272 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -473.515659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.515659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.851655 (E_RNA) where: Base-Base interactions energy: -346.740 where: short stacking energy: -129.415 Base-Backbone interact. energy: -0.685 local terms energy: -127.427213 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -396.520052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.520052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.389518 (E_RNA) where: Base-Base interactions energy: -288.546 where: short stacking energy: -101.169 Base-Backbone interact. energy: -0.643 local terms energy: -113.200099 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -601.281904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.281904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.714660 (E_RNA) where: Base-Base interactions energy: -436.313 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.002 local terms energy: -165.399275 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -51.376 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -575.369524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.369524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.896029 (E_RNA) where: Base-Base interactions energy: -421.237 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.679 local terms energy: -153.980167 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -573.299666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.299666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.652501 (E_RNA) where: Base-Base interactions energy: -419.003 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.593 local terms energy: -154.735406 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -560.364316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.600464 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.365 local terms energy: -139.507833 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -523.392149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.392149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.952876 (E_RNA) where: Base-Base interactions energy: -379.858 where: short stacking energy: -135.965 Base-Backbone interact. energy: -0.558 local terms energy: -143.536974 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -40.674 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: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -546.937813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.937813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.256720 (E_RNA) where: Base-Base interactions energy: -398.867 where: short stacking energy: -150.118 Base-Backbone interact. energy: -0.434 local terms energy: -147.956240 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -45.598 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: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -514.477800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.477800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.607175 (E_RNA) where: Base-Base interactions energy: -379.945 where: short stacking energy: -144.117 Base-Backbone interact. energy: 1.916 local terms energy: -138.288697 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -481.811678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.811678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.683140 (E_RNA) where: Base-Base interactions energy: -352.012 where: short stacking energy: -124.299 Base-Backbone interact. energy: 0.748 local terms energy: -133.653588 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -473.949802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.949802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.981543 (E_RNA) where: Base-Base interactions energy: -342.080 where: short stacking energy: -125.451 Base-Backbone interact. energy: -0.862 local terms energy: -136.040095 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -418.809841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.809841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.720813 (E_RNA) where: Base-Base interactions energy: -302.025 where: short stacking energy: -115.116 Base-Backbone interact. energy: -0.934 local terms energy: -120.761694 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -609.161880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.161880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.493914 (E_RNA) where: Base-Base interactions energy: -438.970 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.002 local terms energy: -170.521754 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -578.131964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.131964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.448541 (E_RNA) where: Base-Base interactions energy: -424.305 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.841 local terms energy: -153.302330 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -47.025 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -578.578200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.578200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.743536 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.650 local terms energy: -160.889213 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -555.198172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.198172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.403371 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -149.132 Base-Backbone interact. energy: -0.570 local terms energy: -139.521832 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -43.414 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: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -556.122092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.122092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383108 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.002 local terms energy: -137.780531 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -42.989 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: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -523.453334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.453334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.179712 (E_RNA) where: Base-Base interactions energy: -384.971 where: short stacking energy: -136.948 Base-Backbone interact. energy: 1.800 local terms energy: -141.009183 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -488.480560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.480560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.144889 (E_RNA) where: Base-Base interactions energy: -355.732 where: short stacking energy: -126.714 Base-Backbone interact. energy: -0.100 local terms energy: -136.312792 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 3.664 (S_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: 40 Temperature: 1.250000 Total energy: -499.895563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.895563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.047553 (E_RNA) where: Base-Base interactions energy: -375.795 where: short stacking energy: -130.911 Base-Backbone interact. energy: -0.257 local terms energy: -127.192913 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -450.910963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.910963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.516702 (E_RNA) where: Base-Base interactions energy: -338.386 where: short stacking energy: -127.346 Base-Backbone interact. energy: -0.691 local terms energy: -122.519654 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 10.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -406.548249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.548249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.380858 (E_RNA) where: Base-Base interactions energy: -312.407 where: short stacking energy: -102.917 Base-Backbone interact. energy: -0.001 local terms energy: -98.972651 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -606.457213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.457213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597747 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.000 local terms energy: -163.704456 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -587.482639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.482639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.868430 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.493 local terms energy: -165.960243 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -573.565292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.565292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803241 (E_RNA) where: Base-Base interactions energy: -416.367 where: short stacking energy: -155.947 Base-Backbone interact. energy: -1.073 local terms energy: -156.363405 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -45.518 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: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -560.150362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.150362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.162882 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.416 local terms energy: -139.611615 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -550.066289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.066289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.867655 (E_RNA) where: Base-Base interactions energy: -408.214 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.405 local terms energy: -142.248384 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -510.054432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.054432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.419952 (E_RNA) where: Base-Base interactions energy: -381.817 where: short stacking energy: -137.571 Base-Backbone interact. energy: 1.585 local terms energy: -131.188883 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -479.273905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.273905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.566432 (E_RNA) where: Base-Base interactions energy: -350.572 where: short stacking energy: -128.505 Base-Backbone interact. energy: -0.067 local terms energy: -130.928036 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -497.099129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.099129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.319672 (E_RNA) where: Base-Base interactions energy: -373.222 where: short stacking energy: -133.383 Base-Backbone interact. energy: 0.874 local terms energy: -126.970823 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 2.221 (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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -480.970978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.970978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.093049 (E_RNA) where: Base-Base interactions energy: -352.994 where: short stacking energy: -137.000 Base-Backbone interact. energy: -0.441 local terms energy: -133.658104 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -397.988731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.988731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.850093 (E_RNA) where: Base-Base interactions energy: -311.313 where: short stacking energy: -110.968 Base-Backbone interact. energy: 6.719 local terms energy: -96.255924 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -21.458 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: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -608.119142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.119142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.381986 (E_RNA) where: Base-Base interactions energy: -449.760 where: short stacking energy: -175.645 Base-Backbone interact. energy: -0.000 local terms energy: -158.621911 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -50.424 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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -584.637586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.757993 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -158.959 Base-Backbone interact. energy: -0.440 local terms energy: -161.173817 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -47.390 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: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -576.676597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.676597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.776856 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.348 local terms energy: -150.107089 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -45.117 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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -572.866786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.866786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.981885 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.290 local terms energy: -148.990622 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -519.800546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.800546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.513379 (E_RNA) where: Base-Base interactions energy: -385.879 where: short stacking energy: -135.114 Base-Backbone interact. energy: 2.547 local terms energy: -137.180612 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -38.133 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: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -545.125288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.125288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.472363 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -148.862 Base-Backbone interact. energy: 2.197 local terms energy: -143.731011 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -518.361014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.361014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.851398 (E_RNA) where: Base-Base interactions energy: -394.052 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.470 local terms energy: -128.043878 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.714 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -459.695041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.695041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.871570 (E_RNA) where: Base-Base interactions energy: -338.103 where: short stacking energy: -127.807 Base-Backbone interact. energy: 8.517 local terms energy: -139.285309 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 9.177 (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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -460.431739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.431739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.289070 (E_RNA) where: Base-Base interactions energy: -345.902 where: short stacking energy: -128.933 Base-Backbone interact. energy: -1.066 local terms energy: -118.321403 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -368.217889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.217889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.847649 (E_RNA) where: Base-Base interactions energy: -281.661 where: short stacking energy: -103.561 Base-Backbone interact. energy: 0.322 local terms energy: -97.509103 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 10.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -613.978454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.978454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.379894 (E_RNA) where: Base-Base interactions energy: -443.113 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.022 local terms energy: -171.243984 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -586.550175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.550175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.741809 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.244 local terms energy: -160.124771 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -46.607 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -575.817825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.817825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.822573 (E_RNA) where: Base-Base interactions energy: -423.867 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.455 local terms energy: -151.500543 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -45.403 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: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -569.337768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.337768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.641867 (E_RNA) where: Base-Base interactions energy: -403.335 where: short stacking energy: -150.958 Base-Backbone interact. energy: 0.984 local terms energy: -167.290974 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -500.751212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.751212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.786828 (E_RNA) where: Base-Base interactions energy: -369.786 where: short stacking energy: -141.577 Base-Backbone interact. energy: -0.220 local terms energy: -135.781123 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -549.005123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.005123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.350689 (E_RNA) where: Base-Base interactions energy: -408.073 where: short stacking energy: -151.512 Base-Backbone interact. energy: -0.240 local terms energy: -141.038022 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -509.738537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.738537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.362143 (E_RNA) where: Base-Base interactions energy: -379.656 where: short stacking energy: -143.099 Base-Backbone interact. energy: -0.317 local terms energy: -132.541575 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -473.185002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.185002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.730867 (E_RNA) where: Base-Base interactions energy: -348.223 where: short stacking energy: -132.340 Base-Backbone interact. energy: 2.336 local terms energy: -129.844583 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -439.091586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.091586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.361738 (E_RNA) where: Base-Base interactions energy: -331.902 where: short stacking energy: -125.521 Base-Backbone interact. energy: -0.204 local terms energy: -114.255217 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -416.897803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.897803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.921422 (E_RNA) where: Base-Base interactions energy: -315.344 where: short stacking energy: -115.875 Base-Backbone interact. energy: -0.650 local terms energy: -107.927471 where: bonds (distance) C4'-P energy: -9.040 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -599.820735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.820735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.288228 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.503 local terms energy: -167.708910 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -46.778 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: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -602.216142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.216142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.495577 (E_RNA) where: Base-Base interactions energy: -438.174 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.003 local terms energy: -164.357053 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 0.279 (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: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -578.282447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.282447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.498673 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.211 local terms energy: -155.242755 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -577.985837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.985837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.128926 (E_RNA) where: Base-Base interactions energy: -424.630 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.993 local terms energy: -152.505991 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -44.123 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -554.206180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.206180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.393672 (E_RNA) where: Base-Base interactions energy: -410.140 where: short stacking energy: -153.450 Base-Backbone interact. energy: 0.607 local terms energy: -145.783397 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -521.268254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.268254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.860229 (E_RNA) where: Base-Base interactions energy: -383.302 where: short stacking energy: -133.705 Base-Backbone interact. energy: 3.395 local terms energy: -141.952779 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -517.859825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.859825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.710587 (E_RNA) where: Base-Base interactions energy: -378.295 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.853 local terms energy: -139.833922 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -497.465043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.465043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.402144 (E_RNA) where: Base-Base interactions energy: -363.899 where: short stacking energy: -135.060 Base-Backbone interact. energy: 1.032 local terms energy: -136.535839 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -433.480190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.480190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.120140 (E_RNA) where: Base-Base interactions energy: -323.932 where: short stacking energy: -122.706 Base-Backbone interact. energy: 0.830 local terms energy: -120.607559 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 9.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -456.576962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.576962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.889508 (E_RNA) where: Base-Base interactions energy: -327.051 where: short stacking energy: -118.698 Base-Backbone interact. energy: -0.184 local terms energy: -130.654387 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -583.165608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.165608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317490 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.349 local terms energy: -156.179797 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -602.577361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.838961 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.000 local terms energy: -159.766487 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -51.173 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: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -577.832893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.832893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064585 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.249 local terms energy: -161.452097 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -563.406897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.406897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.728000 (E_RNA) where: Base-Base interactions energy: -416.085 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.424 local terms energy: -147.218495 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -46.749 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: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -558.569870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.183584 (E_RNA) where: Base-Base interactions energy: -411.020 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.602 local terms energy: -147.561783 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -45.106 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: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -528.777559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.777559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.470730 (E_RNA) where: Base-Base interactions energy: -389.872 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.159 local terms energy: -139.439883 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -37.160 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: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -499.015474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.015474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.682263 (E_RNA) where: Base-Base interactions energy: -371.549 where: short stacking energy: -142.080 Base-Backbone interact. energy: 0.189 local terms energy: -129.322394 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -463.544899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.544899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.982962 (E_RNA) where: Base-Base interactions energy: -351.335 where: short stacking energy: -131.003 Base-Backbone interact. energy: 0.519 local terms energy: -122.166463 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 9.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -466.256290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.256290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.080764 (E_RNA) where: Base-Base interactions energy: -337.235 where: short stacking energy: -120.193 Base-Backbone interact. energy: 0.433 local terms energy: -135.278778 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -470.664509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.664509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.568730 (E_RNA) where: Base-Base interactions energy: -347.917 where: short stacking energy: -131.888 Base-Backbone interact. energy: 0.094 local terms energy: -126.746034 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -604.506590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.506590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.659709 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.045 local terms energy: -171.010394 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.676 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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -581.233753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.233753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.399817 (E_RNA) where: Base-Base interactions energy: -428.893 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.550 local terms energy: -151.957176 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -567.488666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.488666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.646745 (E_RNA) where: Base-Base interactions energy: -419.577 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.381 local terms energy: -147.731975 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -570.615706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.615706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032001 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -152.365 Base-Backbone interact. energy: -1.015 local terms energy: -147.908703 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -565.395583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.395583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663259 (E_RNA) where: Base-Base interactions energy: -413.892 where: short stacking energy: -156.872 Base-Backbone interact. energy: -1.077 local terms energy: -150.694128 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -515.584484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.584484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.984156 (E_RNA) where: Base-Base interactions energy: -385.671 where: short stacking energy: -142.140 Base-Backbone interact. energy: -0.189 local terms energy: -130.143509 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -492.560306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.560306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.177132 (E_RNA) where: Base-Base interactions energy: -370.684 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.149 local terms energy: -122.344215 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -463.673409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.673409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.671570 (E_RNA) where: Base-Base interactions energy: -330.991 where: short stacking energy: -126.118 Base-Backbone interact. energy: -0.394 local terms energy: -139.287052 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -472.438982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.438982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.748386 (E_RNA) where: Base-Base interactions energy: -350.812 where: short stacking energy: -122.547 Base-Backbone interact. energy: 1.948 local terms energy: -125.883996 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -458.566999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.566999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.276302 (E_RNA) where: Base-Base interactions energy: -342.985 where: short stacking energy: -119.690 Base-Backbone interact. energy: -0.123 local terms energy: -117.168441 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -603.428185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.428185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515376 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.001 local terms energy: -159.856940 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.233 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: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -576.497754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.202273 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.977 local terms energy: -148.282500 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -574.813379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.813379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.084545 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -159.362 Base-Backbone interact. energy: 1.324 local terms energy: -153.780309 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -564.390550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.390550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.612530 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -159.545 Base-Backbone interact. energy: 0.083 local terms energy: -152.173642 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -563.916849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.916849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.061598 (E_RNA) where: Base-Base interactions energy: -407.393 where: short stacking energy: -148.864 Base-Backbone interact. energy: -0.332 local terms energy: -156.335999 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -504.207261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.207261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.792323 (E_RNA) where: Base-Base interactions energy: -381.193 where: short stacking energy: -143.572 Base-Backbone interact. energy: 1.668 local terms energy: -125.549866 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -512.735143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.735143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.203207 (E_RNA) where: Base-Base interactions energy: -378.052 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.416 local terms energy: -134.735897 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -496.877247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.877247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.750112 (E_RNA) where: Base-Base interactions energy: -381.173 where: short stacking energy: -138.378 Base-Backbone interact. energy: 5.572 local terms energy: -122.148616 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -439.959839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.959839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.617817 (E_RNA) where: Base-Base interactions energy: -327.356 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.284 local terms energy: -126.978018 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 14.658 (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: 47 Temperature: 1.350000 Total energy: -454.448534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.448534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.046295 (E_RNA) where: Base-Base interactions energy: -337.759 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.349 local terms energy: -118.938501 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -590.876641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.876641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.952356 (E_RNA) where: Base-Base interactions energy: -431.567 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.334 local terms energy: -159.050872 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -602.283035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.283035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.328187 (E_RNA) where: Base-Base interactions energy: -440.297 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.001 local terms energy: -162.030911 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -576.620880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.620880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.874339 (E_RNA) where: Base-Base interactions energy: -419.060 where: short stacking energy: -154.866 Base-Backbone interact. energy: 0.407 local terms energy: -158.221093 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -569.037141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.123511 (E_RNA) where: Base-Base interactions energy: -416.401 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.399 local terms energy: -152.323230 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -46.081 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: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -520.353357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.353357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.869549 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -145.873 Base-Backbone interact. energy: 5.588 local terms energy: -131.537175 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -551.854773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.854773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.151707 (E_RNA) where: Base-Base interactions energy: -405.629 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.382 local terms energy: -146.140849 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -504.770667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.770667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.366857 (E_RNA) where: Base-Base interactions energy: -371.937 where: short stacking energy: -141.622 Base-Backbone interact. energy: -0.010 local terms energy: -135.420242 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 2.596 (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: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -484.155782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.155782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.372007 (E_RNA) where: Base-Base interactions energy: -365.392 where: short stacking energy: -135.190 Base-Backbone interact. energy: 0.912 local terms energy: -120.892474 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -454.067935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.067935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.263877 (E_RNA) where: Base-Base interactions energy: -320.192 where: short stacking energy: -122.949 Base-Backbone interact. energy: 1.583 local terms energy: -140.838356 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -455.749296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.749296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.516684 (E_RNA) where: Base-Base interactions energy: -341.475 where: short stacking energy: -120.001 Base-Backbone interact. energy: -0.025 local terms energy: -120.033846 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -584.614271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.614271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.870925 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -159.276 Base-Backbone interact. energy: 0.604 local terms energy: -153.524563 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -601.104423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.104423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.117174 (E_RNA) where: Base-Base interactions energy: -441.988 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.003 local terms energy: -159.126073 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -575.066302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.066302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385596 (E_RNA) where: Base-Base interactions energy: -411.603 where: short stacking energy: -158.518 Base-Backbone interact. energy: -1.539 local terms energy: -162.243771 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -47.153 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: 49 Temperature: 1.050000 Total energy: -547.911898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.911898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.192872 (E_RNA) where: Base-Base interactions energy: -399.551 where: short stacking energy: -145.911 Base-Backbone interact. energy: 0.974 local terms energy: -150.004209 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -560.264221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.264221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712111 (E_RNA) where: Base-Base interactions energy: -410.443 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.261 local terms energy: -150.007634 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -45.835 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: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -552.442620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.442620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.641853 (E_RNA) where: Base-Base interactions energy: -409.229 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.380 local terms energy: -143.033299 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -507.522676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.522676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.485532 (E_RNA) where: Base-Base interactions energy: -367.818 where: short stacking energy: -136.464 Base-Backbone interact. energy: -0.026 local terms energy: -143.641526 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -497.487352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.487352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.417967 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -139.375 Base-Backbone interact. energy: -0.333 local terms energy: -123.536742 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -41.610 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: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -467.121476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.121476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.570852 (E_RNA) where: Base-Base interactions energy: -352.762 where: short stacking energy: -121.516 Base-Backbone interact. energy: -0.315 local terms energy: -123.494024 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -458.587911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.587911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.214583 (E_RNA) where: Base-Base interactions energy: -338.621 where: short stacking energy: -121.078 Base-Backbone interact. energy: -0.491 local terms energy: -122.101774 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -594.841236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.841236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.978467 (E_RNA) where: Base-Base interactions energy: -428.655 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.002 local terms energy: -166.322003 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -584.271145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.271145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.551894 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.282 local terms energy: -155.552504 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -45.811 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: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -581.551718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797714 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.741 local terms energy: -153.418454 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -527.283162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.283162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.179440 (E_RNA) where: Base-Base interactions energy: -393.287 where: short stacking energy: -140.471 Base-Backbone interact. energy: -0.581 local terms energy: -134.311472 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -40.634 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: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -564.018463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.018463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.048040 (E_RNA) where: Base-Base interactions energy: -415.773 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.275 local terms energy: -147.999768 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -549.764715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.764715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.100172 (E_RNA) where: Base-Base interactions energy: -402.658 where: short stacking energy: -150.686 Base-Backbone interact. energy: -0.488 local terms energy: -146.954538 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -42.240 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: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -503.219750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.219750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.107388 (E_RNA) where: Base-Base interactions energy: -377.556 where: short stacking energy: -139.792 Base-Backbone interact. energy: -0.198 local terms energy: -128.354277 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 2.888 (S_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: 50 Temperature: 1.250000 Total energy: -497.309188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.309188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.045782 (E_RNA) where: Base-Base interactions energy: -366.855 where: short stacking energy: -140.442 Base-Backbone interact. energy: -0.695 local terms energy: -131.495676 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -448.899665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.899665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.646939 (E_RNA) where: Base-Base interactions energy: -324.631 where: short stacking energy: -114.206 Base-Backbone interact. energy: -0.415 local terms energy: -128.601289 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 4.747 (S_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: 50 Temperature: 1.350000 Total energy: -446.205007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.205007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.173599 (E_RNA) where: Base-Base interactions energy: -321.105 where: short stacking energy: -116.696 Base-Backbone interact. energy: -1.326 local terms energy: -124.742635 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -601.200146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.632119 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.005 local terms energy: -165.301860 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.896 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: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -584.607537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.607537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.727082 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -159.492 Base-Backbone interact. energy: -1.993 local terms energy: -153.325734 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -45.414 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -577.450319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.450319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.053230 (E_RNA) where: Base-Base interactions energy: -426.848 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.814 local terms energy: -150.391037 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -45.363 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: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -568.380547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.380547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.469130 (E_RNA) where: Base-Base interactions energy: -415.421 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.234 local terms energy: -152.813877 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -539.075771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.075771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.258565 (E_RNA) where: Base-Base interactions energy: -394.673 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.722 local terms energy: -143.863570 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -38.576 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: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -557.540015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.540015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.709648 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -156.738 Base-Backbone interact. energy: 0.483 local terms energy: -144.850861 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -45.423 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: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -499.608406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.608406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.896407 (E_RNA) where: Base-Base interactions energy: -363.478 where: short stacking energy: -139.153 Base-Backbone interact. energy: 1.306 local terms energy: -139.724896 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -500.835054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.835054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.391994 (E_RNA) where: Base-Base interactions energy: -369.259 where: short stacking energy: -145.398 Base-Backbone interact. energy: -0.730 local terms energy: -132.402552 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -469.845882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.845882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.117829 (E_RNA) where: Base-Base interactions energy: -337.851 where: short stacking energy: -131.569 Base-Backbone interact. energy: -0.625 local terms energy: -140.641811 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 9.272 (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: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -465.218384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.218384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.752955 (E_RNA) where: Base-Base interactions energy: -346.540 where: short stacking energy: -131.477 Base-Backbone interact. energy: 0.330 local terms energy: -126.597560 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -595.038182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.038182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219729 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.967 local terms energy: -165.353612 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -600.058535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.058535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.457845 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.042 local terms energy: -166.463240 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -568.461141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.461141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.526976 (E_RNA) where: Base-Base interactions energy: -416.693 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.870 local terms energy: -150.963476 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -563.220398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.220398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.548422 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -153.731 Base-Backbone interact. energy: -0.152 local terms energy: -154.899663 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -43.133 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: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -565.111707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.325478 (E_RNA) where: Base-Base interactions energy: -412.484 where: short stacking energy: -154.384 Base-Backbone interact. energy: -0.230 local terms energy: -152.612341 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -42.296 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: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -531.115167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.115167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.467617 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -145.815 Base-Backbone interact. energy: 4.146 local terms energy: -138.669557 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -500.323864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.323864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.099442 (E_RNA) where: Base-Base interactions energy: -373.405 where: short stacking energy: -143.357 Base-Backbone interact. energy: -0.048 local terms energy: -128.646478 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -494.003728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.003728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.294290 (E_RNA) where: Base-Base interactions energy: -367.158 where: short stacking energy: -135.947 Base-Backbone interact. energy: -0.398 local terms energy: -127.737913 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -451.951489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.951489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.891292 (E_RNA) where: Base-Base interactions energy: -347.446 where: short stacking energy: -130.346 Base-Backbone interact. energy: -0.835 local terms energy: -109.610201 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -453.978920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.978920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.822233 (E_RNA) where: Base-Base interactions energy: -340.307 where: short stacking energy: -121.845 Base-Backbone interact. energy: -0.216 local terms energy: -116.679798 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -594.845816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.845816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.133476 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.546 local terms energy: -158.864456 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -597.768950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.768950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.838639 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.053 local terms energy: -168.134215 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -568.987800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.987800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.289969 (E_RNA) where: Base-Base interactions energy: -413.196 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.349 local terms energy: -155.745094 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -562.860331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.860331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.183705 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.255 local terms energy: -147.382883 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -554.626818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.626818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033877 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -146.693 Base-Backbone interact. energy: -0.297 local terms energy: -148.395044 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -504.437580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.437580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.751396 (E_RNA) where: Base-Base interactions energy: -374.128 where: short stacking energy: -135.071 Base-Backbone interact. energy: 2.806 local terms energy: -133.429304 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -39.353 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: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -521.001345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.001345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.468596 (E_RNA) where: Base-Base interactions energy: -383.580 where: short stacking energy: -143.835 Base-Backbone interact. energy: -1.050 local terms energy: -136.838437 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -458.744764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.744764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.010140 (E_RNA) where: Base-Base interactions energy: -340.483 where: short stacking energy: -120.821 Base-Backbone interact. energy: 4.722 local terms energy: -128.249714 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 5.265 (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: 53 Temperature: 1.300000 Total energy: -468.540177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.540177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.849842 (E_RNA) where: Base-Base interactions energy: -343.517 where: short stacking energy: -123.193 Base-Backbone interact. energy: 1.218 local terms energy: -127.550760 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -442.373390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.373390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.331574 (E_RNA) where: Base-Base interactions energy: -336.913 where: short stacking energy: -121.548 Base-Backbone interact. energy: 0.275 local terms energy: -107.693779 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -608.433763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.433763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.481634 (E_RNA) where: Base-Base interactions energy: -437.631 where: short stacking energy: -166.761 Base-Backbone interact. energy: 1.109 local terms energy: -171.960249 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -584.823854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.823854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.997392 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.329 local terms energy: -161.679104 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -576.497486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698861 (E_RNA) where: Base-Base interactions energy: -418.014 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.474 local terms energy: -158.211281 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -579.471027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.471027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.584229 (E_RNA) where: Base-Base interactions energy: -426.287 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.310 local terms energy: -152.986895 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -557.968619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.968619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.130433 (E_RNA) where: Base-Base interactions energy: -414.442 where: short stacking energy: -155.097 Base-Backbone interact. energy: -0.273 local terms energy: -143.415532 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -41.675 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -502.241511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.241511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.384398 (E_RNA) where: Base-Base interactions energy: -377.170 where: short stacking energy: -137.522 Base-Backbone interact. energy: 2.604 local terms energy: -129.818239 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 2.143 (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: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -528.333472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.333472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.887400 (E_RNA) where: Base-Base interactions energy: -390.164 where: short stacking energy: -144.768 Base-Backbone interact. energy: 0.225 local terms energy: -138.948690 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -447.036091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.036091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.767757 (E_RNA) where: Base-Base interactions energy: -334.713 where: short stacking energy: -128.361 Base-Backbone interact. energy: -1.328 local terms energy: -121.727220 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 10.732 (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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -478.668318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.668318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.584576 (E_RNA) where: Base-Base interactions energy: -369.488 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.311 local terms energy: -110.786208 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 1.916 (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: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -478.843842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.843842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.033048 (E_RNA) where: Base-Base interactions energy: -368.343 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.457 local terms energy: -111.232907 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -615.290393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.290393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.764712 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.002 local terms energy: -173.826172 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -585.649701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.649701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.851484 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.286 local terms energy: -156.716932 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -571.428995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.428995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.750604 (E_RNA) where: Base-Base interactions energy: -411.073 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.026 local terms energy: -160.651089 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -566.608689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.608689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.817250 (E_RNA) where: Base-Base interactions energy: -411.820 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.748 local terms energy: -154.248813 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -43.700 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: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -554.438695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.438695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.155896 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.744 local terms energy: -145.081647 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -39.881 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: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -527.878913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.878913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.504520 (E_RNA) where: Base-Base interactions energy: -376.997 where: short stacking energy: -136.862 Base-Backbone interact. energy: -0.068 local terms energy: -151.440343 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -522.712565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.712565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.347846 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -137.299 Base-Backbone interact. energy: 0.032 local terms energy: -137.161260 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -497.397791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.397791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.545518 (E_RNA) where: Base-Base interactions energy: -370.100 where: short stacking energy: -136.648 Base-Backbone interact. energy: 0.198 local terms energy: -128.643240 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -444.169990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.169990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.500272 (E_RNA) where: Base-Base interactions energy: -319.984 where: short stacking energy: -117.533 Base-Backbone interact. energy: -0.777 local terms energy: -128.739512 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -488.213308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.213308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.458695 (E_RNA) where: Base-Base interactions energy: -366.024 where: short stacking energy: -132.746 Base-Backbone interact. energy: -1.476 local terms energy: -127.873989 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -580.708297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.708297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.915762 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -157.136 Base-Backbone interact. energy: -1.249 local terms energy: -154.201419 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -603.266175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.266175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.431008 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.289 local terms energy: -167.319423 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -568.964033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.964033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.296508 (E_RNA) where: Base-Base interactions energy: -413.547 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.880 local terms energy: -154.869834 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -572.151995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.151995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.348815 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.012 local terms energy: -151.441319 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -50.121 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: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -563.627114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.627114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.146405 (E_RNA) where: Base-Base interactions energy: -419.932 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.514 local terms energy: -143.700881 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -520.847403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.847403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.633463 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -141.452 Base-Backbone interact. energy: -1.446 local terms energy: -138.661309 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -513.902009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.902009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.300483 (E_RNA) where: Base-Base interactions energy: -386.444 where: short stacking energy: -140.504 Base-Backbone interact. energy: 0.395 local terms energy: -128.251858 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -35.743 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: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -497.220613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.220613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.771039 (E_RNA) where: Base-Base interactions energy: -367.712 where: short stacking energy: -130.238 Base-Backbone interact. energy: -0.120 local terms energy: -130.938741 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -498.057091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.057091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.882143 (E_RNA) where: Base-Base interactions energy: -372.078 where: short stacking energy: -140.465 Base-Backbone interact. energy: 1.060 local terms energy: -127.864473 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -452.023629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.023629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.317258 (E_RNA) where: Base-Base interactions energy: -329.250 where: short stacking energy: -126.381 Base-Backbone interact. energy: -0.278 local terms energy: -127.789725 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -578.600282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.600282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.744624 (E_RNA) where: Base-Base interactions energy: -419.488 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.480 local terms energy: -158.776864 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -602.645055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.645055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.824700 (E_RNA) where: Base-Base interactions energy: -436.073 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.249 local terms energy: -167.319359 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -577.132559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.132559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.395496 (E_RNA) where: Base-Base interactions energy: -420.715 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.288 local terms energy: -156.411917 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -581.257694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.257694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.501496 (E_RNA) where: Base-Base interactions energy: -434.112 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.023 local terms energy: -147.366633 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.850 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: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -568.633309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.004373 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.313 local terms energy: -152.624446 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -46.285 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -528.821119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.821119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.102379 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -142.521 Base-Backbone interact. energy: 1.820 local terms energy: -143.974180 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -39.447 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -511.699413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.699413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.312886 (E_RNA) where: Base-Base interactions energy: -369.486 where: short stacking energy: -143.444 Base-Backbone interact. energy: 0.930 local terms energy: -144.756907 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 1.613 (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: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -500.289148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.289148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.380013 (E_RNA) where: Base-Base interactions energy: -375.597 where: short stacking energy: -132.542 Base-Backbone interact. energy: 0.653 local terms energy: -126.435455 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -481.815697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.815697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.146346 (E_RNA) where: Base-Base interactions energy: -361.535 where: short stacking energy: -139.084 Base-Backbone interact. energy: 1.920 local terms energy: -128.530753 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -441.074863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.074863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.771262 (E_RNA) where: Base-Base interactions energy: -327.484 where: short stacking energy: -114.161 Base-Backbone interact. energy: -1.115 local terms energy: -119.172267 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -607.583043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.583043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.859919 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.002 local terms energy: -168.313243 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 0.277 (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: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -570.696117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.696117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.904174 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -153.903 Base-Backbone interact. energy: -1.145 local terms energy: -151.416132 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -43.582 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: 58 Temperature: 1.000000 Total energy: -585.462029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.462029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.871256 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.002 local terms energy: -156.155841 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -573.098756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.098756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.472815 (E_RNA) where: Base-Base interactions energy: -413.287 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.309 local terms energy: -159.876749 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -45.710 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: 58 Temperature: 1.100000 Total energy: -562.797105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.797105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.253838 (E_RNA) where: Base-Base interactions energy: -416.254 where: short stacking energy: -156.390 Base-Backbone interact. energy: 0.552 local terms energy: -147.551135 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -39.481 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: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -561.900435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.900435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.042851 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.473 local terms energy: -140.339850 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -43.133 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: 58 Temperature: 1.200000 Total energy: -528.353423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.353423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.897757 (E_RNA) where: Base-Base interactions energy: -400.848 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.172 local terms energy: -127.877169 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -509.015342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.015342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.905225 (E_RNA) where: Base-Base interactions energy: -371.096 where: short stacking energy: -128.604 Base-Backbone interact. energy: -0.468 local terms energy: -141.340830 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -40.644 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: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -488.094486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.094486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.805507 (E_RNA) where: Base-Base interactions energy: -363.457 where: short stacking energy: -131.518 Base-Backbone interact. energy: -0.407 local terms energy: -124.941517 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -440.205390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.205390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.854743 (E_RNA) where: Base-Base interactions energy: -345.341 where: short stacking energy: -129.878 Base-Backbone interact. energy: -1.343 local terms energy: -106.170314 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 12.649 (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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -605.790658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.790658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.105257 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.010 local terms energy: -169.213073 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.315 (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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -581.210279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603842 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -164.598 Base-Backbone interact. energy: 0.166 local terms energy: -157.719376 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -568.036996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.036996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.159744 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.473 local terms energy: -153.246237 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -566.032067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.032067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.227050 (E_RNA) where: Base-Base interactions energy: -413.825 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.360 local terms energy: -152.042486 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -44.232 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -546.360672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.360672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.112054 (E_RNA) where: Base-Base interactions energy: -402.442 where: short stacking energy: -153.884 Base-Backbone interact. energy: 0.593 local terms energy: -145.263133 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -41.020 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: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -560.634541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.634541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.720629 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.332 local terms energy: -143.863897 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -47.563 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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -521.190353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.190353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.149539 (E_RNA) where: Base-Base interactions energy: -398.389 where: short stacking energy: -152.203 Base-Backbone interact. energy: 0.702 local terms energy: -124.463044 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -514.045769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.045769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.145565 (E_RNA) where: Base-Base interactions energy: -382.738 where: short stacking energy: -140.251 Base-Backbone interact. energy: -0.161 local terms energy: -131.247199 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -37.092 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: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -498.250127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.250127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.124422 (E_RNA) where: Base-Base interactions energy: -364.615 where: short stacking energy: -130.957 Base-Backbone interact. energy: 1.233 local terms energy: -135.741822 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -430.558679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.558679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.557869 (E_RNA) where: Base-Base interactions energy: -325.618 where: short stacking energy: -130.762 Base-Backbone interact. energy: -0.957 local terms energy: -110.060327 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -592.286103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.286103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.833660 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -166.075 Base-Backbone interact. energy: 0.457 local terms energy: -159.668208 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.548 (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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -586.766632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.766632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.968397 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.604 local terms energy: -153.771514 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -573.091705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.317351 (E_RNA) where: Base-Base interactions energy: -432.777 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.349 local terms energy: -140.190796 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -562.278447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.278447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.775141 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.902 local terms energy: -140.692589 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -560.781950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.781950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.185545 (E_RNA) where: Base-Base interactions energy: -409.390 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.183 local terms energy: -151.612553 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -536.093985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.093985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.353752 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -144.159 Base-Backbone interact. energy: 1.307 local terms energy: -133.673120 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -41.007 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: 60 Temperature: 1.200000 Total energy: -517.905576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.905576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.843368 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -145.653 Base-Backbone interact. energy: 3.212 local terms energy: -142.132245 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -41.003 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -531.240317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.240317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.087874 (E_RNA) where: Base-Base interactions energy: -391.058 where: short stacking energy: -157.044 Base-Backbone interact. energy: 1.670 local terms energy: -142.699646 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -42.762 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: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -494.678011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.678011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.297511 (E_RNA) where: Base-Base interactions energy: -367.145 where: short stacking energy: -139.332 Base-Backbone interact. energy: -0.697 local terms energy: -127.455975 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -440.824117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.824117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.914489 (E_RNA) where: Base-Base interactions energy: -324.610 where: short stacking energy: -129.105 Base-Backbone interact. energy: -0.573 local terms energy: -126.731018 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 11.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -600.818336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.818336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.938050 (E_RNA) where: Base-Base interactions energy: -441.509 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.004 local terms energy: -159.482068 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -580.418153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.418153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.759074 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.075 local terms energy: -153.718166 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -46.863 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: 61 Temperature: 1.000000 Total energy: -587.270723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.719908 (E_RNA) where: Base-Base interactions energy: -434.777 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.002 local terms energy: -153.606610 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -564.656458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.656458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.093471 (E_RNA) where: Base-Base interactions energy: -411.215 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.020 local terms energy: -153.857779 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -566.990215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.990215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.374346 (E_RNA) where: Base-Base interactions energy: -407.492 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.240 local terms energy: -160.132302 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -535.935973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.935973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.887360 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.189 local terms energy: -136.509840 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.951 (S_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: 61 Temperature: 1.200000 Total energy: -497.775901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.775901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.506183 (E_RNA) where: Base-Base interactions energy: -376.986 where: short stacking energy: -135.411 Base-Backbone interact. energy: -0.286 local terms energy: -121.234382 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -492.742248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.742248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.082770 (E_RNA) where: Base-Base interactions energy: -355.838 where: short stacking energy: -131.111 Base-Backbone interact. energy: -0.887 local terms energy: -138.357441 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 2.341 (S_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: 61 Temperature: 1.300000 Total energy: -505.664201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.664201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.143708 (E_RNA) where: Base-Base interactions energy: -377.706 where: short stacking energy: -133.394 Base-Backbone interact. energy: -0.229 local terms energy: -129.209192 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -433.325092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.325092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.654774 (E_RNA) where: Base-Base interactions energy: -322.572 where: short stacking energy: -118.497 Base-Backbone interact. energy: -1.266 local terms energy: -117.901243 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -592.926680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961587 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.036 local terms energy: -155.696385 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -595.948351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.948351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.581682 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.001 local terms energy: -166.715484 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -574.336222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.336222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.552521 (E_RNA) where: Base-Base interactions energy: -423.216 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.002 local terms energy: -151.334195 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -45.277 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: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -582.168372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.168372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350012 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.002 local terms energy: -151.017524 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.182 (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: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -557.667362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.667362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.774042 (E_RNA) where: Base-Base interactions energy: -404.532 where: short stacking energy: -147.702 Base-Backbone interact. energy: 0.695 local terms energy: -153.937276 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -43.436 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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -552.276520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.276520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.972832 (E_RNA) where: Base-Base interactions energy: -409.366 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.703 local terms energy: -142.904495 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -506.935697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.935697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.581791 (E_RNA) where: Base-Base interactions energy: -377.694 where: short stacking energy: -134.242 Base-Backbone interact. energy: 3.961 local terms energy: -133.848305 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -500.770780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.770780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.035239 (E_RNA) where: Base-Base interactions energy: -364.885 where: short stacking energy: -129.634 Base-Backbone interact. energy: -1.924 local terms energy: -137.226184 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 3.264 (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: 62 Temperature: 1.300000 Total energy: -501.855120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.855120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.638035 (E_RNA) where: Base-Base interactions energy: -377.086 where: short stacking energy: -139.229 Base-Backbone interact. energy: 0.199 local terms energy: -126.750987 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -433.612272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.612272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.904367 (E_RNA) where: Base-Base interactions energy: -324.464 where: short stacking energy: -123.727 Base-Backbone interact. energy: -0.756 local terms energy: -112.684205 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -589.947168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.947168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.014657 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.757 local terms energy: -162.390482 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -48.479 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: 63 Temperature: 0.950000 Total energy: -598.149534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.149534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.277213 (E_RNA) where: Base-Base interactions energy: -442.669 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.003 local terms energy: -155.604486 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.972 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: 63 Temperature: 1.000000 Total energy: -571.962103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.141325 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.009 local terms energy: -147.285359 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -558.745392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.745392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.890603 (E_RNA) where: Base-Base interactions energy: -410.146 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.066 local terms energy: -148.678920 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -570.741759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.741759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.355227 (E_RNA) where: Base-Base interactions energy: -418.161 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.005 local terms energy: -154.257143 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -556.807487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.807487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.217768 (E_RNA) where: Base-Base interactions energy: -407.793 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.281 local terms energy: -149.143553 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -45.162 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: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -519.316663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.316663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.721219 (E_RNA) where: Base-Base interactions energy: -385.258 where: short stacking energy: -143.113 Base-Backbone interact. energy: 1.394 local terms energy: -135.857909 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -503.224754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.224754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.944898 (E_RNA) where: Base-Base interactions energy: -374.671 where: short stacking energy: -141.181 Base-Backbone interact. energy: 1.286 local terms energy: -131.559474 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 1.720 (S_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: 63 Temperature: 1.300000 Total energy: -473.579230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.579230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.133681 (E_RNA) where: Base-Base interactions energy: -360.681 where: short stacking energy: -138.034 Base-Backbone interact. energy: 0.504 local terms energy: -120.956218 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -433.467165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.467165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.815976 (E_RNA) where: Base-Base interactions energy: -320.717 where: short stacking energy: -123.731 Base-Backbone interact. energy: -0.818 local terms energy: -120.280698 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -608.051814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.051814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.086387 (E_RNA) where: Base-Base interactions energy: -445.395 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.006 local terms energy: -162.785057 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -591.579910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.579910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696961 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -164.669 Base-Backbone interact. energy: 1.058 local terms energy: -160.911185 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -46.014 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: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -563.944155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.944155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.008563 (E_RNA) where: Base-Base interactions energy: -412.115 where: short stacking energy: -152.588 Base-Backbone interact. energy: 1.409 local terms energy: -153.301905 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -582.614718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.614718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.890404 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.004 local terms energy: -159.923869 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -46.474 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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -571.151231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.151231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.794520 (E_RNA) where: Base-Base interactions energy: -410.581 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.569 local terms energy: -160.644418 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -47.448 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: 64 Temperature: 1.150000 Total energy: -564.995801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.995801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.365819 (E_RNA) where: Base-Base interactions energy: -422.124 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.003 local terms energy: -143.485362 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -502.968865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.968865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.729757 (E_RNA) where: Base-Base interactions energy: -373.610 where: short stacking energy: -141.082 Base-Backbone interact. energy: -0.143 local terms energy: -130.976726 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -501.696648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.696648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.305942 (E_RNA) where: Base-Base interactions energy: -366.185 where: short stacking energy: -131.117 Base-Backbone interact. energy: -1.327 local terms energy: -135.794196 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -480.468120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.468120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.547857 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -136.714 Base-Backbone interact. energy: 0.657 local terms energy: -109.942089 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -435.539055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.539055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.172410 (E_RNA) where: Base-Base interactions energy: -309.600 where: short stacking energy: -109.754 Base-Backbone interact. energy: -1.190 local terms energy: -131.382665 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 6.633 (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: 65 Temperature: 0.900000 Total energy: -609.972633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.972633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.212215 (E_RNA) where: Base-Base interactions energy: -444.137 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.083 local terms energy: -167.038759 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -582.967458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.967458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134279 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -161.333 Base-Backbone interact. energy: 1.228 local terms energy: -157.916578 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -560.794607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.794607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.205706 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -152.313 Base-Backbone interact. energy: 0.518 local terms energy: -151.570110 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -571.867576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.867576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359431 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.428 local terms energy: -157.747366 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -45.927 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: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -564.426754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.426754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.552269 (E_RNA) where: Base-Base interactions energy: -413.858 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.004 local terms energy: -150.690330 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -44.742 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: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -574.699666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.699666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.070414 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.001 local terms energy: -150.967999 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -47.458 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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -514.621154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.621154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.021946 (E_RNA) where: Base-Base interactions energy: -382.574 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.364 local terms energy: -132.084494 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -496.871285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.871285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.828254 (E_RNA) where: Base-Base interactions energy: -374.326 where: short stacking energy: -137.867 Base-Backbone interact. energy: 1.992 local terms energy: -125.493439 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -467.435626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.435626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.775715 (E_RNA) where: Base-Base interactions energy: -357.559 where: short stacking energy: -123.268 Base-Backbone interact. energy: -0.214 local terms energy: -111.002339 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -415.828886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.828886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.385977 (E_RNA) where: Base-Base interactions energy: -308.984 where: short stacking energy: -109.157 Base-Backbone interact. energy: -0.751 local terms energy: -115.650820 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -599.109552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.109552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.370955 (E_RNA) where: Base-Base interactions energy: -440.833 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.043 local terms energy: -158.495117 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -51.220 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -575.536462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.536462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.789017 (E_RNA) where: Base-Base interactions energy: -419.249 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.217 local terms energy: -156.322931 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -47.458 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -571.138328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.138328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.196623 (E_RNA) where: Base-Base interactions energy: -416.354 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.830 local terms energy: -154.012943 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -556.449712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.449712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.981666 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.480 local terms energy: -146.964074 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -580.199344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.502622 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.002 local terms energy: -150.686782 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.228 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: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -571.378907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.378907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568285 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.004 local terms energy: -147.041660 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -506.208356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.208356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.552796 (E_RNA) where: Base-Base interactions energy: -379.050 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.279 local terms energy: -129.223781 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -506.913444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.913444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.404459 (E_RNA) where: Base-Base interactions energy: -370.126 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.344 local terms energy: -136.933938 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -509.597913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.597913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.551875 (E_RNA) where: Base-Base interactions energy: -379.853 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.192 local terms energy: -130.506560 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -40.401 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -421.513489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.513489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.744044 (E_RNA) where: Base-Base interactions energy: -312.488 where: short stacking energy: -114.446 Base-Backbone interact. energy: -0.906 local terms energy: -116.350013 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -610.141665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.141665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.243225 (E_RNA) where: Base-Base interactions energy: -446.871 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.041 local terms energy: -163.356669 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -580.332318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500849 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.281 local terms energy: -151.307083 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -573.620189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.620189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.818134 (E_RNA) where: Base-Base interactions energy: -419.543 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.351 local terms energy: -153.923808 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -586.314679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.314679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.419947 (E_RNA) where: Base-Base interactions energy: -423.479 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.240 local terms energy: -162.701327 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -546.025201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.025201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.897623 (E_RNA) where: Base-Base interactions energy: -403.020 where: short stacking energy: -151.797 Base-Backbone interact. energy: -0.027 local terms energy: -143.849939 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -561.074611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.074611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.249758 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.008 local terms energy: -142.128216 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -513.397621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.397621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.352502 (E_RNA) where: Base-Base interactions energy: -382.428 where: short stacking energy: -141.158 Base-Backbone interact. energy: -0.325 local terms energy: -131.599971 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -507.779435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.779435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.945713 (E_RNA) where: Base-Base interactions energy: -385.665 where: short stacking energy: -140.089 Base-Backbone interact. energy: -0.082 local terms energy: -122.197998 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -38.364 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: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -497.696455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.696455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.500030 (E_RNA) where: Base-Base interactions energy: -363.932 where: short stacking energy: -127.710 Base-Backbone interact. energy: -0.672 local terms energy: -133.895639 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -418.855325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.855325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.084436 (E_RNA) where: Base-Base interactions energy: -308.196 where: short stacking energy: -119.101 Base-Backbone interact. energy: 3.885 local terms energy: -123.773357 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 9.229 (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: 68 Temperature: 0.900000 Total energy: -610.014099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.014099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.462489 (E_RNA) where: Base-Base interactions energy: -441.499 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.014 local terms energy: -168.949380 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -577.134427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.134427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.532521 (E_RNA) where: Base-Base interactions energy: -416.515 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.292 local terms energy: -161.193807 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -589.827191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.827191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228148 (E_RNA) where: Base-Base interactions energy: -430.746 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.002 local terms energy: -159.479759 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -564.829399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.829399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.928136 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -154.303 Base-Backbone interact. energy: -0.294 local terms energy: -149.065094 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -571.175706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.175706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.000246 (E_RNA) where: Base-Base interactions energy: -421.191 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.003 local terms energy: -150.806325 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -535.163687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.163687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.737285 (E_RNA) where: Base-Base interactions energy: -397.792 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.253 local terms energy: -137.692353 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -516.079771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.079771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.065757 (E_RNA) where: Base-Base interactions energy: -391.580 where: short stacking energy: -145.050 Base-Backbone interact. energy: 5.341 local terms energy: -131.980967 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 1.986 (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: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -501.406427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.406427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.100338 (E_RNA) where: Base-Base interactions energy: -363.756 where: short stacking energy: -134.737 Base-Backbone interact. energy: -0.652 local terms energy: -139.692257 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -499.994327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.994327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.600660 (E_RNA) where: Base-Base interactions energy: -370.926 where: short stacking energy: -134.512 Base-Backbone interact. energy: 0.046 local terms energy: -131.719917 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -415.755436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.755436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.616098 (E_RNA) where: Base-Base interactions energy: -309.967 where: short stacking energy: -118.701 Base-Backbone interact. energy: 0.226 local terms energy: -115.875554 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 9.861 (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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -603.956553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.956553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.119214 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.008 local terms energy: -167.144410 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -599.485603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.485603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709480 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.002 local terms energy: -160.504385 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -578.396624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.396624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.641104 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.321 local terms energy: -158.263049 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -42.656 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: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -570.781854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.781854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947199 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.006 local terms energy: -155.371202 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -45.451 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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -560.707728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.910409 (E_RNA) where: Base-Base interactions energy: -409.213 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.273 local terms energy: -151.424474 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -44.893 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: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -536.683162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.683162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.905656 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.130 local terms energy: -146.838486 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -515.595158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.595158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.427798 (E_RNA) where: Base-Base interactions energy: -380.037 where: short stacking energy: -145.407 Base-Backbone interact. energy: 1.856 local terms energy: -138.246084 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -502.916970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.916970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.484622 (E_RNA) where: Base-Base interactions energy: -365.800 where: short stacking energy: -131.420 Base-Backbone interact. energy: -0.754 local terms energy: -136.931048 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -38.905 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: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -503.576515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.576515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.451012 (E_RNA) where: Base-Base interactions energy: -359.036 where: short stacking energy: -132.066 Base-Backbone interact. energy: -2.072 local terms energy: -143.407916 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -408.808076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.808076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.547984 (E_RNA) where: Base-Base interactions energy: -310.115 where: short stacking energy: -105.351 Base-Backbone interact. energy: -0.540 local terms energy: -107.892815 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -32.152 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: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -603.963311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.963311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.165465 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.001 local terms energy: -162.577841 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -51.413 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: 70 Temperature: 0.950000 Total energy: -606.081425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.081425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.211739 (E_RNA) where: Base-Base interactions energy: -441.308 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.004 local terms energy: -165.304011 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -585.739269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.739269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.938211 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.008 local terms energy: -154.669877 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -49.413 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -566.504159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.504159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.947875 (E_RNA) where: Base-Base interactions energy: -415.841 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.256 local terms energy: -150.850410 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -561.264579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.264579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.577045 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -154.017 Base-Backbone interact. energy: 0.156 local terms energy: -141.947488 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -576.212993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.212993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.537185 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.845 local terms energy: -156.499817 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -495.813745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.813745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.897874 (E_RNA) where: Base-Base interactions energy: -365.076 where: short stacking energy: -142.789 Base-Backbone interact. energy: -2.339 local terms energy: -132.482940 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -519.570039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.570039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.390483 (E_RNA) where: Base-Base interactions energy: -384.434 where: short stacking energy: -139.325 Base-Backbone interact. energy: 6.384 local terms energy: -142.340566 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -39.570 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: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -493.212175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.212175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.726248 (E_RNA) where: Base-Base interactions energy: -376.606 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.815 local terms energy: -117.306029 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -435.872904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.872904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.024404 (E_RNA) where: Base-Base interactions energy: -311.029 where: short stacking energy: -115.695 Base-Backbone interact. energy: -0.479 local terms energy: -130.516223 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 6.151 (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: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -600.756296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.756296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.031620 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.002 local terms energy: -166.515501 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -47.739 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: 71 Temperature: 0.950000 Total energy: -586.982500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.982500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.214687 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.002 local terms energy: -157.957782 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -588.502738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.502738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.619515 (E_RNA) where: Base-Base interactions energy: -435.202 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.009 local terms energy: -153.409692 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -557.089302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.089302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.356248 (E_RNA) where: Base-Base interactions energy: -410.495 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.667 local terms energy: -146.194543 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -41.993 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -553.151315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.151315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.354129 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.123 local terms energy: -140.533148 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -43.293 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: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -556.904344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.904344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.001123 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.126 local terms energy: -141.728691 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -505.260151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.260151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.749101 (E_RNA) where: Base-Base interactions energy: -378.519 where: short stacking energy: -135.080 Base-Backbone interact. energy: 1.260 local terms energy: -128.611495 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -503.704864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.704864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.823988 (E_RNA) where: Base-Base interactions energy: -369.507 where: short stacking energy: -136.994 Base-Backbone interact. energy: 0.635 local terms energy: -135.951782 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -499.992916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.992916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.819040 (E_RNA) where: Base-Base interactions energy: -378.927 where: short stacking energy: -144.519 Base-Backbone interact. energy: 5.781 local terms energy: -127.672450 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -423.864711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.864711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.021997 (E_RNA) where: Base-Base interactions energy: -313.156 where: short stacking energy: -108.491 Base-Backbone interact. energy: -1.107 local terms energy: -118.759423 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -607.440142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.440142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.556847 (E_RNA) where: Base-Base interactions energy: -452.133 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.000 local terms energy: -155.423817 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -49.520 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: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -592.902236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.902236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.293470 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.001 local terms energy: -158.198198 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -575.580939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.580939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.790670 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.511 local terms energy: -152.341029 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -584.911075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.911075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.141773 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.024 local terms energy: -157.534865 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -568.128422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.128422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.394870 (E_RNA) where: Base-Base interactions energy: -413.050 where: short stacking energy: -153.124 Base-Backbone interact. energy: -0.345 local terms energy: -155.000101 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -560.771909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.771909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.136294 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.001 local terms energy: -144.962065 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -503.759695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.759695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.612661 (E_RNA) where: Base-Base interactions energy: -372.022 where: short stacking energy: -129.865 Base-Backbone interact. energy: 0.612 local terms energy: -133.203294 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -483.689662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.689662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.636646 (E_RNA) where: Base-Base interactions energy: -357.831 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.860 local terms energy: -127.646854 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -493.102096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.102096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.845005 (E_RNA) where: Base-Base interactions energy: -362.591 where: short stacking energy: -132.200 Base-Backbone interact. energy: -0.383 local terms energy: -130.871517 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -423.101751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.101751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.309639 (E_RNA) where: Base-Base interactions energy: -319.514 where: short stacking energy: -108.234 Base-Backbone interact. energy: -0.835 local terms energy: -108.961000 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -606.765947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.765947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969689 (E_RNA) where: Base-Base interactions energy: -447.277 where: short stacking energy: -176.243 Base-Backbone interact. energy: -0.001 local terms energy: -159.691641 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -596.778155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.778155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.990301 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.000 local terms energy: -160.654360 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -569.076858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.076858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237196 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -151.440 Base-Backbone interact. energy: 0.572 local terms energy: -152.058589 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -583.703534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.703534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.096196 (E_RNA) where: Base-Base interactions energy: -424.752 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.629 local terms energy: -161.864651 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -568.070267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.381892 (E_RNA) where: Base-Base interactions energy: -420.297 where: short stacking energy: -159.511 Base-Backbone interact. energy: -1.202 local terms energy: -146.883692 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -572.597333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.597333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.023439 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -161.879 Base-Backbone interact. energy: 1.759 local terms energy: -144.616772 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.342 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: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -522.054075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.054075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.595501 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -150.763 Base-Backbone interact. energy: 1.831 local terms energy: -128.146294 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -40.107 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: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -502.352173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.352173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.268712 (E_RNA) where: Base-Base interactions energy: -370.224 where: short stacking energy: -130.071 Base-Backbone interact. energy: 1.450 local terms energy: -134.494680 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -476.489102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.489102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.260680 (E_RNA) where: Base-Base interactions energy: -353.345 where: short stacking energy: -130.339 Base-Backbone interact. energy: -0.446 local terms energy: -124.646619 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -416.054784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.054784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.834404 (E_RNA) where: Base-Base interactions energy: -309.045 where: short stacking energy: -117.186 Base-Backbone interact. energy: -1.407 local terms energy: -116.382413 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 10.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -598.772248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.772248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.108804 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.001 local terms energy: -163.880608 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -596.961478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.169969 (E_RNA) where: Base-Base interactions energy: -434.035 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.000 local terms energy: -163.134450 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -50.123 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: 74 Temperature: 1.000000 Total energy: -588.338522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.338522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.584671 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.001 local terms energy: -159.363034 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -28.228 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: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -569.306073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.306073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.396214 (E_RNA) where: Base-Base interactions energy: -422.735 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.340 local terms energy: -146.320767 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -44.933 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -579.245844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.245844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.354084 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.012 local terms energy: -157.120735 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -554.237351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.237351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.179441 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -146.312 Base-Backbone interact. energy: -0.833 local terms energy: -147.418643 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -503.240100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.240100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.808159 (E_RNA) where: Base-Base interactions energy: -375.507 where: short stacking energy: -138.053 Base-Backbone interact. energy: -0.370 local terms energy: -128.931522 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -37.158 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: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -508.523230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.523230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.377142 (E_RNA) where: Base-Base interactions energy: -375.489 where: short stacking energy: -138.746 Base-Backbone interact. energy: -0.137 local terms energy: -133.750745 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -36.483 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: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -470.927323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.927323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.874665 (E_RNA) where: Base-Base interactions energy: -349.576 where: short stacking energy: -124.364 Base-Backbone interact. energy: -0.542 local terms energy: -128.754963 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -447.981156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.981156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.269263 (E_RNA) where: Base-Base interactions energy: -339.342 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.780 local terms energy: -112.147829 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -602.668791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.668791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.760198 (E_RNA) where: Base-Base interactions energy: -448.665 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.001 local terms energy: -154.094731 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -591.851142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.068929 (E_RNA) where: Base-Base interactions energy: -428.736 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.280 local terms energy: -163.052985 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -596.528522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.528522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.595852 (E_RNA) where: Base-Base interactions energy: -439.985 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.043 local terms energy: -156.567630 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -51.242 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: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -568.349722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.349722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.533241 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -155.901 Base-Backbone interact. energy: 0.057 local terms energy: -145.830232 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -581.771058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.771058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.917744 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.122 local terms energy: -153.774336 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.769 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -551.417863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.417863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.047234 (E_RNA) where: Base-Base interactions energy: -405.783 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.068 local terms energy: -146.195601 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -518.099126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.099126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.691670 (E_RNA) where: Base-Base interactions energy: -384.233 where: short stacking energy: -145.018 Base-Backbone interact. energy: 3.984 local terms energy: -138.442901 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -506.076737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.076737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.535713 (E_RNA) where: Base-Base interactions energy: -373.352 where: short stacking energy: -135.274 Base-Backbone interact. energy: -1.032 local terms energy: -132.151488 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -41.181 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -509.369454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.369454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.257222 (E_RNA) where: Base-Base interactions energy: -362.899 where: short stacking energy: -135.973 Base-Backbone interact. energy: -1.615 local terms energy: -147.253028 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -434.474293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.474293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.993767 (E_RNA) where: Base-Base interactions energy: -330.079 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.038 local terms energy: -112.876926 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -609.456753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.456753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.632152 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.591 local terms energy: -170.063402 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -50.780 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -600.219007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.219007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.528960 (E_RNA) where: Base-Base interactions energy: -437.380 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.001 local terms energy: -163.148482 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -564.869175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.869175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002935 (E_RNA) where: Base-Base interactions energy: -409.090 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.455 local terms energy: -155.457526 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -598.120405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.120405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.409700 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.001 local terms energy: -163.545218 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -50.459 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: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -585.288513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.288513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342545 (E_RNA) where: Base-Base interactions energy: -430.461 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.003 local terms energy: -154.877792 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -50.914 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: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -546.510027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.510027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.714270 (E_RNA) where: Base-Base interactions energy: -406.560 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.123 local terms energy: -140.031592 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -44.015 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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -523.051097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.051097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.437808 (E_RNA) where: Base-Base interactions energy: -382.264 where: short stacking energy: -140.812 Base-Backbone interact. energy: 1.085 local terms energy: -142.258589 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -39.792 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: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -513.880329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.880329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.483277 (E_RNA) where: Base-Base interactions energy: -391.522 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.144 local terms energy: -122.817661 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -36.479 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: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -504.480486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.480486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.569198 (E_RNA) where: Base-Base interactions energy: -382.540 where: short stacking energy: -141.172 Base-Backbone interact. energy: 0.185 local terms energy: -125.561534 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -430.635844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.635844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.946032 (E_RNA) where: Base-Base interactions energy: -326.926 where: short stacking energy: -117.803 Base-Backbone interact. energy: -0.819 local terms energy: -113.200554 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 10.310 (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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -610.512715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.512715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.727178 (E_RNA) where: Base-Base interactions energy: -443.261 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.002 local terms energy: -167.463391 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -50.828 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: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -600.414317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.414317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.482908 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.001 local terms energy: -161.421961 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -47.597 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: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -578.223108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.223108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358119 (E_RNA) where: Base-Base interactions energy: -422.057 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.328 local terms energy: -155.972878 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -47.412 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: 77 Temperature: 1.050000 Total energy: -587.634150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.634150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.385012 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.010 local terms energy: -163.270222 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -48.896 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: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -576.354815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.354815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.626536 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.001 local terms energy: -155.811176 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -49.416 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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -536.091701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.091701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.231464 (E_RNA) where: Base-Base interactions energy: -399.690 where: short stacking energy: -143.296 Base-Backbone interact. energy: 3.034 local terms energy: -139.575912 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -42.355 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -540.445135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.445135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.723208 (E_RNA) where: Base-Base interactions energy: -394.964 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.147 local terms energy: -145.612144 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -45.096 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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -521.464877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.464877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.223067 (E_RNA) where: Base-Base interactions energy: -374.785 where: short stacking energy: -144.115 Base-Backbone interact. energy: 0.945 local terms energy: -150.638904 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -503.216298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.216298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.051877 (E_RNA) where: Base-Base interactions energy: -372.076 where: short stacking energy: -137.150 Base-Backbone interact. energy: 3.450 local terms energy: -135.425680 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -431.162721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.162721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.650713 (E_RNA) where: Base-Base interactions energy: -321.009 where: short stacking energy: -116.975 Base-Backbone interact. energy: -1.581 local terms energy: -118.060927 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 9.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -608.068104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.068104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.149205 (E_RNA) where: Base-Base interactions energy: -436.349 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.000 local terms energy: -171.799858 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -609.437681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.437681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.517518 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.163 local terms energy: -171.546184 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -591.238556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.238556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.565282 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.001 local terms energy: -158.421616 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -570.735350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.735350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.840025 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.347 local terms energy: -154.976082 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -581.508598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.508598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.578136 (E_RNA) where: Base-Base interactions energy: -440.641 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.000 local terms energy: -140.936460 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -529.131055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.131055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.592509 (E_RNA) where: Base-Base interactions energy: -396.581 where: short stacking energy: -150.780 Base-Backbone interact. energy: 2.118 local terms energy: -135.130326 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -36.419 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: 78 Temperature: 1.200000 Total energy: -527.062258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.062258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.745822 (E_RNA) where: Base-Base interactions energy: -390.688 where: short stacking energy: -145.348 Base-Backbone interact. energy: 0.361 local terms energy: -137.769068 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -538.487617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.487617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.611687 (E_RNA) where: Base-Base interactions energy: -404.221 where: short stacking energy: -150.238 Base-Backbone interact. energy: 2.826 local terms energy: -137.216769 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -46.930 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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -497.329525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.329525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.259623 (E_RNA) where: Base-Base interactions energy: -368.051 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.477 local terms energy: -131.732161 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -429.142823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.142823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.938485 (E_RNA) where: Base-Base interactions energy: -325.032 where: short stacking energy: -122.910 Base-Backbone interact. energy: -0.648 local terms energy: -109.258523 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 5.796 (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: 79 Temperature: 0.900000 Total energy: -606.112821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.112821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.414532 (E_RNA) where: Base-Base interactions energy: -444.604 where: short stacking energy: -174.937 Base-Backbone interact. energy: -0.001 local terms energy: -161.809683 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.145 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: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -597.682327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.682327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.740998 (E_RNA) where: Base-Base interactions energy: -441.204 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.046 local terms energy: -156.490488 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -593.630500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.630500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.886978 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.014 local terms energy: -154.285312 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -587.616653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.616653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826816 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.000 local terms energy: -163.122568 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.608 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: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -560.283405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.283405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.357893 (E_RNA) where: Base-Base interactions energy: -411.587 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.485 local terms energy: -148.285195 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -45.538 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: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -537.446167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.446167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.868828 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -146.528 Base-Backbone interact. energy: 3.212 local terms energy: -140.630574 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -519.001783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.001783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.731357 (E_RNA) where: Base-Base interactions energy: -391.727 where: short stacking energy: -138.582 Base-Backbone interact. energy: 6.649 local terms energy: -134.653576 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -539.619030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.619030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.397629 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.078 local terms energy: -144.577526 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -485.363914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.363914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.487760 (E_RNA) where: Base-Base interactions energy: -353.313 where: short stacking energy: -122.651 Base-Backbone interact. energy: -0.341 local terms energy: -132.833517 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -422.418382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.418382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.385481 (E_RNA) where: Base-Base interactions energy: -328.793 where: short stacking energy: -130.944 Base-Backbone interact. energy: -1.032 local terms energy: -99.560171 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -611.207813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.207813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.293429 (E_RNA) where: Base-Base interactions energy: -439.633 where: short stacking energy: -169.905 Base-Backbone interact. energy: 0.005 local terms energy: -171.664949 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.540 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -607.344408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.344408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.390824 (E_RNA) where: Base-Base interactions energy: -444.670 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.001 local terms energy: -162.718980 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -597.367842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.367842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617894 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -170.629 Base-Backbone interact. energy: 0.095 local terms energy: -158.811663 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -48.463 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -586.371503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.371503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.587125 (E_RNA) where: Base-Base interactions energy: -434.656 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.001 local terms energy: -151.930260 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -558.739968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.739968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.113594 (E_RNA) where: Base-Base interactions energy: -417.237 where: short stacking energy: -160.518 Base-Backbone interact. energy: -1.260 local terms energy: -140.617217 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -531.439804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.439804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.196759 (E_RNA) where: Base-Base interactions energy: -391.209 where: short stacking energy: -148.703 Base-Backbone interact. energy: -0.871 local terms energy: -143.541241 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -550.507432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.507432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.783099 (E_RNA) where: Base-Base interactions energy: -410.833 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.005 local terms energy: -139.944852 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -515.854015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.854015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.062993 (E_RNA) where: Base-Base interactions energy: -386.717 where: short stacking energy: -140.726 Base-Backbone interact. energy: 1.899 local terms energy: -132.245174 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -489.899406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.899406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.861486 (E_RNA) where: Base-Base interactions energy: -357.017 where: short stacking energy: -128.542 Base-Backbone interact. energy: -0.009 local terms energy: -134.835473 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -428.892151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.892151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.347735 (E_RNA) where: Base-Base interactions energy: -320.213 where: short stacking energy: -112.279 Base-Backbone interact. energy: -1.183 local terms energy: -115.952225 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 8.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -609.185631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.185631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.467506 (E_RNA) where: Base-Base interactions energy: -438.735 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.575 local terms energy: -170.157627 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -51.078 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: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -592.971871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.971871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163980 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.004 local terms energy: -166.395231 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -48.942 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: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -595.059396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.059396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.298118 (E_RNA) where: Base-Base interactions energy: -433.729 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.006 local terms energy: -161.563699 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -566.272614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.272614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.444407 (E_RNA) where: Base-Base interactions energy: -418.879 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.304 local terms energy: -147.260939 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -45.999 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -582.685666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.685666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915164 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.000 local terms energy: -154.122246 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -46.763 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: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -564.529718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.529718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.783832 (E_RNA) where: Base-Base interactions energy: -421.095 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.041 local terms energy: -143.647640 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -519.576564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.576564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.738788 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -138.243 Base-Backbone interact. energy: 0.228 local terms energy: -123.292024 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -488.839691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.839691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.931478 (E_RNA) where: Base-Base interactions energy: -373.148 where: short stacking energy: -129.925 Base-Backbone interact. energy: 0.409 local terms energy: -120.192375 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -499.220247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.220247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.999295 (E_RNA) where: Base-Base interactions energy: -375.287 where: short stacking energy: -136.966 Base-Backbone interact. energy: -1.406 local terms energy: -123.306350 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -429.865898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.865898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.591571 (E_RNA) where: Base-Base interactions energy: -321.933 where: short stacking energy: -125.426 Base-Backbone interact. energy: -1.119 local terms energy: -114.217656 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -606.024161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.024161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.086303 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.004 local terms energy: -162.060884 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -600.561374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.561374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.678612 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.578 local terms energy: -167.726228 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -52.209 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: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -585.138590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.138590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.455399 (E_RNA) where: Base-Base interactions energy: -424.720 where: short stacking energy: -157.567 Base-Backbone interact. energy: -1.120 local terms energy: -159.615685 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -46.813 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: 82 Temperature: 1.050000 Total energy: -584.662332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.662332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.826649 (E_RNA) where: Base-Base interactions energy: -421.934 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.047 local terms energy: -162.845549 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -592.793850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.793850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.247314 (E_RNA) where: Base-Base interactions energy: -431.023 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.000 local terms energy: -162.224456 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -50.592 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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -562.431017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.431017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.869542 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.001 local terms energy: -139.887621 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -46.846 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: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -531.615460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.615460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.306466 (E_RNA) where: Base-Base interactions energy: -386.495 where: short stacking energy: -140.886 Base-Backbone interact. energy: -1.467 local terms energy: -144.913611 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -509.568626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.568626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.147428 (E_RNA) where: Base-Base interactions energy: -385.795 where: short stacking energy: -142.645 Base-Backbone interact. energy: 1.341 local terms energy: -125.693794 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -39.401 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: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -497.765976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.765976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.608570 (E_RNA) where: Base-Base interactions energy: -378.742 where: short stacking energy: -135.945 Base-Backbone interact. energy: -1.210 local terms energy: -118.655787 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -406.358745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.358745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.833959 (E_RNA) where: Base-Base interactions energy: -301.653 where: short stacking energy: -97.462 Base-Backbone interact. energy: -0.365 local terms energy: -111.357691 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -605.500030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.500030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.700357 (E_RNA) where: Base-Base interactions energy: -441.168 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.123 local terms energy: -164.409557 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -49.604 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: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -588.557671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.871310 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -157.416 Base-Backbone interact. energy: 0.105 local terms energy: -165.207631 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -594.501929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.501929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.686060 (E_RNA) where: Base-Base interactions energy: -429.744 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.006 local terms energy: -164.935949 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.467 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: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -593.474385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.474385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.502586 (E_RNA) where: Base-Base interactions energy: -435.551 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.001 local terms energy: -157.950788 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -48.790 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: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -574.793704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.793704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.040402 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.138 local terms energy: -144.019746 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -568.098090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.098090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.268805 (E_RNA) where: Base-Base interactions energy: -432.020 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.002 local terms energy: -136.257866 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -519.950143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.950143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.139195 (E_RNA) where: Base-Base interactions energy: -384.957 where: short stacking energy: -143.141 Base-Backbone interact. energy: 2.810 local terms energy: -138.991757 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -513.756838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.756838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.764870 (E_RNA) where: Base-Base interactions energy: -382.598 where: short stacking energy: -137.183 Base-Backbone interact. energy: 1.166 local terms energy: -133.332997 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -37.220 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: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -509.335584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.335584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.914842 (E_RNA) where: Base-Base interactions energy: -370.069 where: short stacking energy: -137.810 Base-Backbone interact. energy: -1.050 local terms energy: -138.795468 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -38.911 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: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -405.953055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.953055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.562419 (E_RNA) where: Base-Base interactions energy: -308.877 where: short stacking energy: -110.409 Base-Backbone interact. energy: -2.212 local terms energy: -112.473843 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 17.609 (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: 84 Temperature: 0.900000 Total energy: -589.689227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.021406 (E_RNA) where: Base-Base interactions energy: -430.917 where: short stacking energy: -161.860 Base-Backbone interact. energy: -1.003 local terms energy: -158.101977 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -609.567733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.567733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.756431 (E_RNA) where: Base-Base interactions energy: -442.783 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.000 local terms energy: -166.973418 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -590.049040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.049040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.288737 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -163.680 Base-Backbone interact. energy: 0.772 local terms energy: -160.426870 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -580.620646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.620646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.807741 (E_RNA) where: Base-Base interactions energy: -423.412 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.002 local terms energy: -157.393985 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -572.087252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.087252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.344546 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.037 local terms energy: -145.921889 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -48.073 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: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -568.777228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.777228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.086809 (E_RNA) where: Base-Base interactions energy: -422.408 where: short stacking energy: -159.055 Base-Backbone interact. energy: 0.688 local terms energy: -147.367312 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -45.055 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: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -519.065853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.065853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.454404 (E_RNA) where: Base-Base interactions energy: -385.705 where: short stacking energy: -137.843 Base-Backbone interact. energy: 0.112 local terms energy: -133.860783 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -513.423484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.423484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.258478 (E_RNA) where: Base-Base interactions energy: -397.815 where: short stacking energy: -146.999 Base-Backbone interact. energy: 3.464 local terms energy: -119.907100 where: bonds (distance) C4'-P energy: -6.493 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -500.026253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.026253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.936657 (E_RNA) where: Base-Base interactions energy: -382.290 where: short stacking energy: -140.035 Base-Backbone interact. energy: -1.475 local terms energy: -117.171607 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -41.081 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -404.478256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.478256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.227904 (E_RNA) where: Base-Base interactions energy: -295.734 where: short stacking energy: -112.071 Base-Backbone interact. energy: 0.298 local terms energy: -124.791741 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 15.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -595.290329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.290329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.477309 (E_RNA) where: Base-Base interactions energy: -433.748 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.921 local terms energy: -160.808693 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -45.999 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: 85 Temperature: 0.950000 Total energy: -599.918917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.918917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.335360 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.007 local terms energy: -165.210569 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -586.858762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.333188 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.001 local terms energy: -154.887666 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -48.552 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -592.669055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.669055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.797436 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -167.448 Base-Backbone interact. energy: 1.010 local terms energy: -160.912119 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -581.652324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.652324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.992188 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.006 local terms energy: -153.399022 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -566.684411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.684411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.981272 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.008 local terms energy: -142.598246 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -513.214030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.214030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.767118 (E_RNA) where: Base-Base interactions energy: -368.638 where: short stacking energy: -128.078 Base-Backbone interact. energy: 2.314 local terms energy: -147.442782 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -40.801 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: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -518.265615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.265615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.125723 (E_RNA) where: Base-Base interactions energy: -386.282 where: short stacking energy: -134.614 Base-Backbone interact. energy: -1.233 local terms energy: -131.610956 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -509.005036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.005036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.171714 (E_RNA) where: Base-Base interactions energy: -376.342 where: short stacking energy: -140.737 Base-Backbone interact. energy: 0.461 local terms energy: -134.290851 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -449.652534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.652534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.307062 (E_RNA) where: Base-Base interactions energy: -343.545 where: short stacking energy: -126.131 Base-Backbone interact. energy: -1.256 local terms energy: -111.505904 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -598.049277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.049277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162479 (E_RNA) where: Base-Base interactions energy: -441.276 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.002 local terms energy: -156.884473 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -581.068939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.068939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.314498 (E_RNA) where: Base-Base interactions energy: -427.697 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.485 local terms energy: -153.132024 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -592.032486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305549 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.001 local terms energy: -161.456501 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -592.016149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.016149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372739 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.002 local terms energy: -156.132735 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -51.570 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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -586.692088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.692088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983219 (E_RNA) where: Base-Base interactions energy: -422.310 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.001 local terms energy: -164.672282 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -48.197 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: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -565.745056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.745056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.016472 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.006 local terms energy: -143.894066 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -522.938903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.938903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.422152 (E_RNA) where: Base-Base interactions energy: -393.371 where: short stacking energy: -143.873 Base-Backbone interact. energy: 3.156 local terms energy: -133.207041 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -508.447030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.447030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.632980 (E_RNA) where: Base-Base interactions energy: -376.182 where: short stacking energy: -137.522 Base-Backbone interact. energy: 0.944 local terms energy: -134.395728 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -501.643345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.643345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.747480 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -141.486 Base-Backbone interact. energy: 1.512 local terms energy: -129.669544 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -455.107361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.107361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.669990 (E_RNA) where: Base-Base interactions energy: -347.596 where: short stacking energy: -133.032 Base-Backbone interact. energy: -1.326 local terms energy: -111.747992 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -602.867319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.867319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.891134 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.001 local terms energy: -168.061748 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.510 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -599.608098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.608098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901650 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.001 local terms energy: -168.473625 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -573.487004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.860014 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.272 local terms energy: -155.355657 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -43.580 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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -589.234432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.234432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509632 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.000 local terms energy: -159.676260 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -578.953240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.953240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.195645 (E_RNA) where: Base-Base interactions energy: -422.057 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.003 local terms energy: -157.136021 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -48.142 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: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -570.364610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.364610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.596064 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.001 local terms energy: -150.369758 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.173 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -516.277285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.277285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.543238 (E_RNA) where: Base-Base interactions energy: -389.175 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.030 local terms energy: -127.338083 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -504.184727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.184727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.170556 (E_RNA) where: Base-Base interactions energy: -376.405 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.093 local terms energy: -130.672313 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -501.101808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.101808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.915392 (E_RNA) where: Base-Base interactions energy: -374.423 where: short stacking energy: -142.500 Base-Backbone interact. energy: 1.727 local terms energy: -131.219866 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -468.263165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.263165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.121026 (E_RNA) where: Base-Base interactions energy: -341.651 where: short stacking energy: -119.440 Base-Backbone interact. energy: -1.165 local terms energy: -129.304616 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -609.506780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.506780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.677587 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.246 local terms energy: -170.148378 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -593.494342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.494342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.660454 (E_RNA) where: Base-Base interactions energy: -440.260 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.001 local terms energy: -153.399648 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -595.081376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.081376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.278212 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.001 local terms energy: -164.608020 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -561.511900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.511900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.644376 (E_RNA) where: Base-Base interactions energy: -416.449 where: short stacking energy: -148.935 Base-Backbone interact. energy: -0.855 local terms energy: -144.340775 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -46.104 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: 88 Temperature: 1.100000 Total energy: -587.689114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.689114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.105107 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.001 local terms energy: -150.048614 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -50.271 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -578.831594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.831594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.020567 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.001 local terms energy: -146.524860 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -531.848376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.848376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.639960 (E_RNA) where: Base-Base interactions energy: -397.934 where: short stacking energy: -143.514 Base-Backbone interact. energy: -1.785 local terms energy: -132.920383 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -511.290154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.290154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.808788 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -140.170 Base-Backbone interact. energy: 2.294 local terms energy: -135.207725 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 1.519 (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: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -460.139733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.139733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.964925 (E_RNA) where: Base-Base interactions energy: -349.410 where: short stacking energy: -125.349 Base-Backbone interact. energy: 0.997 local terms energy: -118.552524 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -479.354346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.354346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.149870 (E_RNA) where: Base-Base interactions energy: -347.961 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.723 local terms energy: -133.465894 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 2.796 (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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -608.970356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.970356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.329107 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.001 local terms energy: -168.530920 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -589.655057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.960844 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.002 local terms energy: -158.607326 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -47.690 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: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -603.156332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.156332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356678 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.001 local terms energy: -164.983633 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -590.169177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.169177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.493094 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.004 local terms energy: -161.354456 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -559.387706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.387706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.630216 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.154 local terms energy: -142.486433 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -43.135 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -573.535479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.535479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.670236 (E_RNA) where: Base-Base interactions energy: -417.047 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.001 local terms energy: -156.623068 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.812 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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -525.311890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.311890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.047153 (E_RNA) where: Base-Base interactions energy: -386.286 where: short stacking energy: -142.791 Base-Backbone interact. energy: 1.886 local terms energy: -141.646889 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -43.261 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: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -522.292029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.292029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.212767 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.630 local terms energy: -134.713341 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 1.921 (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: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -459.564286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.564286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.910163 (E_RNA) where: Base-Base interactions energy: -342.968 where: short stacking energy: -134.113 Base-Backbone interact. energy: -0.717 local terms energy: -121.225032 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -477.797977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.797977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.598164 (E_RNA) where: Base-Base interactions energy: -355.789 where: short stacking energy: -125.055 Base-Backbone interact. energy: 0.972 local terms energy: -123.781243 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -606.046370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.046370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685712 (E_RNA) where: Base-Base interactions energy: -443.040 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.001 local terms energy: -163.645067 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -47.038 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: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -597.880437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.880437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033839 (E_RNA) where: Base-Base interactions energy: -435.591 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.001 local terms energy: -162.657412 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -600.580222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.580222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.725629 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -163.789 Base-Backbone interact. energy: -0.028 local terms energy: -171.919362 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -51.368 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: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -585.269606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.269606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.572369 (E_RNA) where: Base-Base interactions energy: -442.356 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.002 local terms energy: -144.116065 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -590.780294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.780294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.961232 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -171.502 Base-Backbone interact. energy: -0.022 local terms energy: -155.479480 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -51.917 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: 90 Temperature: 1.150000 Total energy: -548.609159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.609159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156688 (E_RNA) where: Base-Base interactions energy: -412.388 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.244 local terms energy: -136.524844 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -529.793146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.793146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.259741 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -148.241 Base-Backbone interact. energy: 0.139 local terms energy: -131.134341 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -515.917331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.917331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.460299 (E_RNA) where: Base-Base interactions energy: -388.137 where: short stacking energy: -142.784 Base-Backbone interact. energy: 0.500 local terms energy: -128.823246 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -488.985372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.985372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.116505 (E_RNA) where: Base-Base interactions energy: -359.102 where: short stacking energy: -128.733 Base-Backbone interact. energy: 1.652 local terms energy: -132.666418 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 1.131 (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: 90 Temperature: 1.350000 Total energy: -444.512059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.512059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.310951 (E_RNA) where: Base-Base interactions energy: -318.689 where: short stacking energy: -123.639 Base-Backbone interact. energy: -0.840 local terms energy: -133.781917 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -602.937352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.937352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.115384 (E_RNA) where: Base-Base interactions energy: -440.143 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.013 local terms energy: -162.959163 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -593.788906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.788906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.951408 (E_RNA) where: Base-Base interactions energy: -444.372 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.125 local terms energy: -149.454246 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -592.442472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.722158 (E_RNA) where: Base-Base interactions energy: -432.160 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.001 local terms energy: -160.560939 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -583.889934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.889934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090795 (E_RNA) where: Base-Base interactions energy: -424.268 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.042 local terms energy: -159.780883 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -583.013623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.013623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.391923 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.157 local terms energy: -154.243958 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -49.715 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: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -559.348754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.348754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.739868 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.331 local terms energy: -142.064209 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -525.551584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.551584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.049725 (E_RNA) where: Base-Base interactions energy: -391.342 where: short stacking energy: -143.424 Base-Backbone interact. energy: 0.154 local terms energy: -135.006675 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -523.339067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.339067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.068200 (E_RNA) where: Base-Base interactions energy: -382.297 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.729 local terms energy: -141.041816 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -490.067975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.067975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.593495 (E_RNA) where: Base-Base interactions energy: -369.743 where: short stacking energy: -136.655 Base-Backbone interact. energy: 2.603 local terms energy: -125.453671 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -37.773 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: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -449.188458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.188458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.617132 (E_RNA) where: Base-Base interactions energy: -328.666 where: short stacking energy: -128.856 Base-Backbone interact. energy: -2.196 local terms energy: -128.755018 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 10.429 (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: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -597.976352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.976352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.208420 (E_RNA) where: Base-Base interactions energy: -434.814 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.035 local terms energy: -163.359579 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -600.211278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.367559 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.004 local terms energy: -164.722090 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -50.962 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: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -582.688582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.688582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.331512 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.001 local terms energy: -151.502880 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -585.959072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.959072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.976059 (E_RNA) where: Base-Base interactions energy: -426.172 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.123 local terms energy: -159.680955 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -584.627851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.627851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.003199 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.002 local terms energy: -153.840759 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -557.619403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.619403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.745897 (E_RNA) where: Base-Base interactions energy: -408.376 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.489 local terms energy: -148.880622 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -530.407407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.407407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.147566 (E_RNA) where: Base-Base interactions energy: -391.628 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.484 local terms energy: -139.035829 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -39.242 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: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -519.366485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.366485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.117326 (E_RNA) where: Base-Base interactions energy: -385.313 where: short stacking energy: -149.978 Base-Backbone interact. energy: 0.095 local terms energy: -134.900121 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -39.608 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: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -447.498922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.498922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.574016 (E_RNA) where: Base-Base interactions energy: -335.957 where: short stacking energy: -130.654 Base-Backbone interact. energy: -1.604 local terms energy: -122.013268 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 12.075 (S_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: 92 Temperature: 1.350000 Total energy: -465.730573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.730573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.648276 (E_RNA) where: Base-Base interactions energy: -356.022 where: short stacking energy: -125.023 Base-Backbone interact. energy: 1.397 local terms energy: -114.023837 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -603.947726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.210261 (E_RNA) where: Base-Base interactions energy: -436.215 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.162 local terms energy: -167.833300 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -51.595 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: 93 Temperature: 0.950000 Total energy: -593.426584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.426584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.696967 (E_RNA) where: Base-Base interactions energy: -428.784 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.046 local terms energy: -165.262649 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -595.965338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.965338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.086060 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.001 local terms energy: -160.437235 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -577.830760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.830760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.369262 (E_RNA) where: Base-Base interactions energy: -428.106 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.156 local terms energy: -150.107008 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -580.070465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.070465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.300255 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.001 local terms energy: -157.183465 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -49.179 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: 93 Temperature: 1.150000 Total energy: -551.861206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.861206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.147318 (E_RNA) where: Base-Base interactions energy: -411.889 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.578 local terms energy: -139.680700 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -520.172289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.172289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.588867 (E_RNA) where: Base-Base interactions energy: -389.489 where: short stacking energy: -151.855 Base-Backbone interact. energy: 0.963 local terms energy: -132.062336 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -548.913538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.913538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.130780 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -151.592 Base-Backbone interact. energy: -0.113 local terms energy: -135.633543 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -41.001 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: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -417.259982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.259982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.058655 (E_RNA) where: Base-Base interactions energy: -300.425 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.084 local terms energy: -131.549857 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 14.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -479.513856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.513856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.138047 (E_RNA) where: Base-Base interactions energy: -352.644 where: short stacking energy: -131.457 Base-Backbone interact. energy: 1.283 local terms energy: -130.777824 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -603.841719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.841719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.905164 (E_RNA) where: Base-Base interactions energy: -443.150 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.001 local terms energy: -161.361568 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -599.142531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.142531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.352933 (E_RNA) where: Base-Base interactions energy: -446.572 where: short stacking energy: -173.008 Base-Backbone interact. energy: -0.001 local terms energy: -152.779995 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -599.320511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.679036 (E_RNA) where: Base-Base interactions energy: -440.273 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.001 local terms energy: -159.405824 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -48.653 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: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -594.802212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.802212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.886054 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.002 local terms energy: -157.347348 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.084 (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: 94 Temperature: 1.100000 Total energy: -580.870490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.870490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.995645 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.001 local terms energy: -151.004213 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -48.808 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -558.620021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.620021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.989198 (E_RNA) where: Base-Base interactions energy: -406.808 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.170 local terms energy: -152.011120 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -549.726852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.726852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.922127 (E_RNA) where: Base-Base interactions energy: -405.806 where: short stacking energy: -146.484 Base-Backbone interact. energy: -0.504 local terms energy: -144.670690 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.195 (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: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -522.194702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.194702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.726270 (E_RNA) where: Base-Base interactions energy: -387.929 where: short stacking energy: -140.526 Base-Backbone interact. energy: -0.455 local terms energy: -134.341613 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -41.157 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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -484.093922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.093922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.652476 (E_RNA) where: Base-Base interactions energy: -365.249 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.670 local terms energy: -119.733696 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -411.226583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.226583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.132667 (E_RNA) where: Base-Base interactions energy: -312.876 where: short stacking energy: -121.285 Base-Backbone interact. energy: 0.014 local terms energy: -109.271229 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 10.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -605.223896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.223896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.533356 (E_RNA) where: Base-Base interactions energy: -438.079 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.004 local terms energy: -167.450424 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -600.033495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.165322 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.001 local terms energy: -165.600496 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -596.122955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.122955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.338581 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.003 local terms energy: -154.809000 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -48.423 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: 95 Temperature: 1.050000 Total energy: -582.123672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.123672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206100 (E_RNA) where: Base-Base interactions energy: -431.150 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.122 local terms energy: -151.255386 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -570.920400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.920400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.077318 (E_RNA) where: Base-Base interactions energy: -422.267 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.539 local terms energy: -148.271593 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -548.887774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.887774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.049330 (E_RNA) where: Base-Base interactions energy: -413.743 where: short stacking energy: -155.950 Base-Backbone interact. energy: 0.352 local terms energy: -137.961097 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -538.471226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.471226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.156135 (E_RNA) where: Base-Base interactions energy: -396.782 where: short stacking energy: -145.920 Base-Backbone interact. energy: -1.207 local terms energy: -141.167062 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -518.849338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.849338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.237832 (E_RNA) where: Base-Base interactions energy: -388.114 where: short stacking energy: -138.457 Base-Backbone interact. energy: 2.112 local terms energy: -133.236127 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -39.983 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: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -471.209978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.209978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.083310 (E_RNA) where: Base-Base interactions energy: -344.958 where: short stacking energy: -118.619 Base-Backbone interact. energy: -0.100 local terms energy: -127.025373 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -411.711590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.711590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.160546 (E_RNA) where: Base-Base interactions energy: -313.693 where: short stacking energy: -119.384 Base-Backbone interact. energy: 1.593 local terms energy: -112.060340 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 12.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -615.186090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.186090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.274441 (E_RNA) where: Base-Base interactions energy: -442.424 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.000 local terms energy: -172.850161 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -51.674 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: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -602.263813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.263813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.494313 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.000 local terms energy: -166.881237 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -585.655084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.655084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849099 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.003 local terms energy: -156.483474 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -598.219476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.219476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.548011 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.003 local terms energy: -166.319978 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -48.429 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: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -575.025091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.025091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.378239 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.212 local terms energy: -147.448886 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -555.492197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.769425 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.295 local terms energy: -139.567863 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -41.612 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: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -542.937981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.937981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.598508 (E_RNA) where: Base-Base interactions energy: -396.765 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.343 local terms energy: -146.490631 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -516.439147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.439147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.760077 (E_RNA) where: Base-Base interactions energy: -374.291 where: short stacking energy: -135.363 Base-Backbone interact. energy: 1.081 local terms energy: -143.549787 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -41.694 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: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -473.816005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.816005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.540839 (E_RNA) where: Base-Base interactions energy: -350.545 where: short stacking energy: -125.268 Base-Backbone interact. energy: 0.029 local terms energy: -126.024027 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -395.501893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.501893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.618594 (E_RNA) where: Base-Base interactions energy: -296.013 where: short stacking energy: -103.568 Base-Backbone interact. energy: -0.667 local terms energy: -105.939244 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -613.492072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.492072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.611419 (E_RNA) where: Base-Base interactions energy: -446.238 where: short stacking energy: -171.127 Base-Backbone interact. energy: -0.001 local terms energy: -167.372921 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -598.350744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.350744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.502176 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.004 local terms energy: -157.988493 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -46.700 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: 97 Temperature: 1.000000 Total energy: -599.644434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.644434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.764705 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.004 local terms energy: -162.248701 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -52.207 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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -582.914477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.914477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.012879 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.130 local terms energy: -160.309377 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -50.935 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: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -583.823119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.823119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.266945 (E_RNA) where: Base-Base interactions energy: -428.262 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.015 local terms energy: -155.989438 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.654 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: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -545.296050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.296050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.927066 (E_RNA) where: Base-Base interactions energy: -398.492 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.384 local terms energy: -147.051100 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -544.954732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.954732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.189828 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -152.340 Base-Backbone interact. energy: 0.861 local terms energy: -135.381500 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -42.969 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: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -496.160866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.160866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.846631 (E_RNA) where: Base-Base interactions energy: -375.952 where: short stacking energy: -133.702 Base-Backbone interact. energy: 2.574 local terms energy: -123.468191 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -491.895799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.895799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.464103 (E_RNA) where: Base-Base interactions energy: -366.608 where: short stacking energy: -137.317 Base-Backbone interact. energy: 3.169 local terms energy: -135.025105 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 6.568 (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: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -364.062044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.062044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.118585 (E_RNA) where: Base-Base interactions energy: -282.048 where: short stacking energy: -103.890 Base-Backbone interact. energy: -0.844 local terms energy: -92.227114 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 11.057 (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: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -612.568605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.568605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.825816 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -175.275 Base-Backbone interact. energy: -0.001 local terms energy: -167.225239 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -49.116 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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -602.080066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.080066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.338591 (E_RNA) where: Base-Base interactions energy: -437.234 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.487 local terms energy: -164.617815 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -52.798 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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -600.125731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.125731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.282484 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.002 local terms energy: -161.937826 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -52.034 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: 98 Temperature: 1.050000 Total energy: -590.796243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.796243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.990749 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.001 local terms energy: -156.568417 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -49.948 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -568.385160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.385160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.453637 (E_RNA) where: Base-Base interactions energy: -412.151 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.156 local terms energy: -156.145811 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -50.584 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: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -558.612145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.612145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.897663 (E_RNA) where: Base-Base interactions energy: -401.694 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.939 local terms energy: -156.264385 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -516.167902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.167902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.599709 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.814 local terms energy: -127.499284 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -37.678 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: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -546.225450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.225450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.586847 (E_RNA) where: Base-Base interactions energy: -407.832 where: short stacking energy: -149.696 Base-Backbone interact. energy: 0.359 local terms energy: -139.113123 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -40.363 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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -510.675604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.675604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.755540 (E_RNA) where: Base-Base interactions energy: -380.918 where: short stacking energy: -144.632 Base-Backbone interact. energy: 2.622 local terms energy: -133.459536 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -37.992 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: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -327.829703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.829703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.930654 (E_RNA) where: Base-Base interactions energy: -237.338 where: short stacking energy: -74.661 Base-Backbone interact. energy: -0.376 local terms energy: -97.216076 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -7.635 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 7.101 (S_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: 99 Temperature: 0.900000 Total energy: -608.480249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.480249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.619146 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.284 local terms energy: -166.917770 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.736 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: 99 Temperature: 0.950000 Total energy: -606.357290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.357290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.626488 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.001 local terms energy: -166.939461 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.508 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -600.439597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.439597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.621514 (E_RNA) where: Base-Base interactions energy: -434.727 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.003 local terms energy: -165.891173 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.357 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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -596.360690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.360690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.533393 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.000 local terms energy: -166.819011 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.777 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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -577.342471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.342471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.047973 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.002 local terms energy: -153.867176 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -539.924717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.924717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.597752 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -151.132 Base-Backbone interact. energy: -0.687 local terms energy: -139.517826 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -517.620048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.620048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.205827 (E_RNA) where: Base-Base interactions energy: -383.261 where: short stacking energy: -142.676 Base-Backbone interact. energy: 0.258 local terms energy: -135.202760 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -534.546635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.546635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.320362 (E_RNA) where: Base-Base interactions energy: -398.606 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.361 local terms energy: -136.352807 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -41.263 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: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -491.996710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.996710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.449537 (E_RNA) where: Base-Base interactions energy: -375.630 where: short stacking energy: -133.578 Base-Backbone interact. energy: 5.606 local terms energy: -122.426005 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -338.335962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.335962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.044404 (E_RNA) where: Base-Base interactions energy: -241.599 where: short stacking energy: -98.052 Base-Backbone interact. energy: -0.304 local terms energy: -113.141508 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 16.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -605.977008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.977008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.226194 (E_RNA) where: Base-Base interactions energy: -435.929 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.008 local terms energy: -170.289380 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -50.317 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -605.277006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.277006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.530957 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.004 local terms energy: -172.448350 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -51.077 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: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -599.257252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.257252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.323999 (E_RNA) where: Base-Base interactions energy: -433.149 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.002 local terms energy: -166.173501 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -51.536 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: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -588.918111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.918111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.098190 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.004 local terms energy: -159.476703 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -574.620468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.620468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.831220 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.002 local terms energy: -152.034085 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.673 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: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -540.507871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.507871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.118179 (E_RNA) where: Base-Base interactions energy: -406.379 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.583 local terms energy: -134.156046 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -543.386886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.386886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.079149 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.064 local terms energy: -144.411591 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -40.070 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: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -495.287010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.287010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.351226 (E_RNA) where: Base-Base interactions energy: -365.083 where: short stacking energy: -131.710 Base-Backbone interact. energy: 1.587 local terms energy: -132.855187 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 1.064 (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: 100 Temperature: 1.300000 Total energy: -508.165411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.165411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.636397 (E_RNA) where: Base-Base interactions energy: -381.794 where: short stacking energy: -142.044 Base-Backbone interact. energy: 2.823 local terms energy: -129.665684 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -37.925 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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -355.290653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.290653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.402241 (E_RNA) where: Base-Base interactions energy: -256.178 where: short stacking energy: -89.830 Base-Backbone interact. energy: 1.230 local terms energy: -109.308703 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -597.483533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.483533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.594379 (E_RNA) where: Base-Base interactions energy: -441.228 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.005 local terms energy: -156.361638 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -611.256902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.256902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.449611 (E_RNA) where: Base-Base interactions energy: -443.877 where: short stacking energy: -174.250 Base-Backbone interact. energy: -0.001 local terms energy: -167.571279 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -53.041 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: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -594.616213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.616213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.991557 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.000 local terms energy: -164.041638 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -587.345286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.345286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.532753 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.001 local terms energy: -159.718165 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -578.934345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.934345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463008 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.000 local terms energy: -155.592186 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -48.507 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -546.630853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.630853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.960641 (E_RNA) where: Base-Base interactions energy: -407.719 where: short stacking energy: -157.521 Base-Backbone interact. energy: 0.668 local terms energy: -139.909740 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -528.912401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.912401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.498245 (E_RNA) where: Base-Base interactions energy: -385.268 where: short stacking energy: -138.995 Base-Backbone interact. energy: 1.149 local terms energy: -145.747737 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -520.646087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.646087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.344827 (E_RNA) where: Base-Base interactions energy: -389.628 where: short stacking energy: -136.551 Base-Backbone interact. energy: -1.116 local terms energy: -130.601206 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -39.701 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: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -506.707455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.707455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.765696 (E_RNA) where: Base-Base interactions energy: -379.556 where: short stacking energy: -137.800 Base-Backbone interact. energy: 2.431 local terms energy: -130.640983 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -398.723637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.723637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.042659 (E_RNA) where: Base-Base interactions energy: -298.196 where: short stacking energy: -117.336 Base-Backbone interact. energy: -0.215 local terms energy: -106.631819 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -603.087917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.087917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386305 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.239 local terms energy: -168.814215 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.274 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: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -592.906216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.906216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.212559 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.001 local terms energy: -157.478146 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -602.767558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.767558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039656 (E_RNA) where: Base-Base interactions energy: -437.375 where: short stacking energy: -174.091 Base-Backbone interact. energy: -0.000 local terms energy: -165.664421 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -51.516 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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -585.241710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.241710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.364358 (E_RNA) where: Base-Base interactions energy: -433.269 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.001 local terms energy: -152.094377 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -581.674807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.674807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.968780 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -171.740 Base-Backbone interact. energy: -0.041 local terms energy: -145.002085 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -548.919321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.919321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.186005 (E_RNA) where: Base-Base interactions energy: -397.757 where: short stacking energy: -146.806 Base-Backbone interact. energy: -1.101 local terms energy: -151.392273 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -559.979767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.979767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.314190 (E_RNA) where: Base-Base interactions energy: -411.898 where: short stacking energy: -154.958 Base-Backbone interact. energy: 0.022 local terms energy: -148.438285 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -517.536977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.536977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.978024 (E_RNA) where: Base-Base interactions energy: -379.025 where: short stacking energy: -140.382 Base-Backbone interact. energy: -1.117 local terms energy: -137.835948 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -41.063 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: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -522.106782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.106782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.132453 (E_RNA) where: Base-Base interactions energy: -383.149 where: short stacking energy: -135.805 Base-Backbone interact. energy: 1.500 local terms energy: -141.483562 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -405.164754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.164754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.553203 (E_RNA) where: Base-Base interactions energy: -291.122 where: short stacking energy: -109.311 Base-Backbone interact. energy: 0.617 local terms energy: -127.242248 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 12.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -608.932319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.932319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.332393 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.001 local terms energy: -176.084725 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -597.014682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.157598 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.004 local terms energy: -169.434432 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -597.832437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.250222 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.000 local terms energy: -165.068625 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.653 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -579.735709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.735709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.990178 (E_RNA) where: Base-Base interactions energy: -434.023 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.001 local terms energy: -146.934646 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -580.300469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780799 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.013 local terms energy: -151.574039 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -50.374 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: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -567.486482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.486482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.961551 (E_RNA) where: Base-Base interactions energy: -420.271 where: short stacking energy: -156.884 Base-Backbone interact. energy: 0.004 local terms energy: -147.694445 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -48.688 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: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -543.141079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.141079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.321346 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.325 local terms energy: -137.211862 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -502.637908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.637908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.224603 (E_RNA) where: Base-Base interactions energy: -382.850 where: short stacking energy: -142.010 Base-Backbone interact. energy: 0.276 local terms energy: -120.650023 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -38.212 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: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -497.618399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.618399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.591602 (E_RNA) where: Base-Base interactions energy: -370.188 where: short stacking energy: -144.220 Base-Backbone interact. energy: -0.645 local terms energy: -128.758885 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 1.973 (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: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -389.212556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.212556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.000195 (E_RNA) where: Base-Base interactions energy: -295.642 where: short stacking energy: -112.325 Base-Backbone interact. energy: 5.237 local terms energy: -113.878119 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 13.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -607.583219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.583219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681950 (E_RNA) where: Base-Base interactions energy: -441.912 where: short stacking energy: -172.793 Base-Backbone interact. energy: -0.001 local terms energy: -165.769153 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -589.115552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.115552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.910542 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.006 local terms energy: -152.985638 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -605.698505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.698505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.195672 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.042 local terms energy: -173.302293 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -53.294 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: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -586.376742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.376742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.860783 (E_RNA) where: Base-Base interactions energy: -425.373 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.202 local terms energy: -161.849899 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -587.874308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.183703 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.001 local terms energy: -158.593443 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -50.923 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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -587.244608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.244608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.325501 (E_RNA) where: Base-Base interactions energy: -432.157 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.003 local terms energy: -155.166311 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -524.765764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.765764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.143412 (E_RNA) where: Base-Base interactions energy: -401.789 where: short stacking energy: -148.583 Base-Backbone interact. energy: 2.154 local terms energy: -125.507534 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -35.057 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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -527.385097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.385097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.913906 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -140.899 Base-Backbone interact. energy: -0.429 local terms energy: -134.339960 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -505.466028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.466028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.239579 (E_RNA) where: Base-Base interactions energy: -376.716 where: short stacking energy: -140.131 Base-Backbone interact. energy: 0.145 local terms energy: -129.667685 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -39.975 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: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -440.272218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.272218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.544948 (E_RNA) where: Base-Base interactions energy: -325.606 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.498 local terms energy: -117.441198 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -606.134211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.134211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.226679 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.002 local terms energy: -164.946176 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -598.154681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.154681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.240879 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.000 local terms energy: -162.702336 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -583.125943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.125943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.366757 (E_RNA) where: Base-Base interactions energy: -433.045 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.575 local terms energy: -149.746825 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -585.734607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.844830 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -169.242 Base-Backbone interact. energy: 0.260 local terms energy: -151.233445 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -577.098477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.098477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.535230 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.003 local terms energy: -151.562227 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -47.709 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: 105 Temperature: 1.150000 Total energy: -578.080865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.080865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.299410 (E_RNA) where: Base-Base interactions energy: -423.364 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.005 local terms energy: -154.931059 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -516.775458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.775458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.405049 (E_RNA) where: Base-Base interactions energy: -382.681 where: short stacking energy: -135.594 Base-Backbone interact. energy: 0.241 local terms energy: -136.964701 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -531.743329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.743329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.984130 (E_RNA) where: Base-Base interactions energy: -392.682 where: short stacking energy: -145.624 Base-Backbone interact. energy: -0.655 local terms energy: -139.486160 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -512.400861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.400861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.454363 (E_RNA) where: Base-Base interactions energy: -381.268 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.307 local terms energy: -131.932764 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -432.394965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.394965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.106431 (E_RNA) where: Base-Base interactions energy: -313.066 where: short stacking energy: -119.165 Base-Backbone interact. energy: -0.656 local terms energy: -125.704083 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -602.618082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.618082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.773110 (E_RNA) where: Base-Base interactions energy: -441.631 where: short stacking energy: -176.022 Base-Backbone interact. energy: -0.240 local terms energy: -160.901923 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -597.662212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.662212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.803741 (E_RNA) where: Base-Base interactions energy: -443.083 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.001 local terms energy: -154.719947 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -592.210594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.210594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.471176 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.414 local terms energy: -155.555959 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -584.324286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.613392 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.000 local terms energy: -160.666870 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -583.035422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.035422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.373159 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.005 local terms energy: -158.757833 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -563.728338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.728338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901123 (E_RNA) where: Base-Base interactions energy: -420.410 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.122 local terms energy: -143.861604 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -554.008250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.008250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.395300 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.707 local terms energy: -147.939806 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -524.170956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.170956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.862782 (E_RNA) where: Base-Base interactions energy: -386.675 where: short stacking energy: -148.954 Base-Backbone interact. energy: 0.367 local terms energy: -138.555095 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -40.418 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: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -514.030245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.030245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.132378 (E_RNA) where: Base-Base interactions energy: -382.907 where: short stacking energy: -135.296 Base-Backbone interact. energy: 0.459 local terms energy: -132.685006 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -430.424042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.424042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.416464 (E_RNA) where: Base-Base interactions energy: -310.959 where: short stacking energy: -110.335 Base-Backbone interact. energy: -0.474 local terms energy: -127.442824 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -604.295609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.295609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.456727 (E_RNA) where: Base-Base interactions energy: -444.782 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.001 local terms energy: -159.673030 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -602.049806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.049806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.547739 (E_RNA) where: Base-Base interactions energy: -435.938 where: short stacking energy: -173.278 Base-Backbone interact. energy: -0.242 local terms energy: -166.367874 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -51.808 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: 107 Temperature: 1.000000 Total energy: -599.645726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.645726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.861976 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.487 local terms energy: -168.013899 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.475 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: 107 Temperature: 1.050000 Total energy: -584.443543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.443543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.797773 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.081 local terms energy: -153.083359 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.118 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: 107 Temperature: 1.100000 Total energy: -575.366200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.366200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924535 (E_RNA) where: Base-Base interactions energy: -420.645 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.000 local terms energy: -155.279224 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -558.281057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.281057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.529724 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -146.471 Base-Backbone interact. energy: -0.165 local terms energy: -159.089069 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -558.753120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.753120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.011593 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.001 local terms energy: -144.958765 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -519.350657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.350657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.926085 (E_RNA) where: Base-Base interactions energy: -380.132 where: short stacking energy: -131.705 Base-Backbone interact. energy: -0.545 local terms energy: -140.461465 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -504.214032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.214032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.315093 (E_RNA) where: Base-Base interactions energy: -374.955 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.997 local terms energy: -128.363526 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -36.369 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: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -451.282989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.282989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.807636 (E_RNA) where: Base-Base interactions energy: -336.827 where: short stacking energy: -124.863 Base-Backbone interact. energy: -1.677 local terms energy: -119.303342 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -602.140394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.140394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.659502 (E_RNA) where: Base-Base interactions energy: -436.102 where: short stacking energy: -174.423 Base-Backbone interact. energy: -0.005 local terms energy: -166.552697 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -48.604 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: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -604.836645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.836645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.131786 (E_RNA) where: Base-Base interactions energy: -435.482 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.238 local terms energy: -169.410944 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -584.133467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.133467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.381648 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.184 local terms energy: -160.695937 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.248 (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: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -590.564399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.804670 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.005 local terms energy: -159.304451 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -51.870 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: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -561.098958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.593706 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.383 local terms energy: -140.655499 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -565.045967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.045967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.451571 (E_RNA) where: Base-Base interactions energy: -415.547 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.169 local terms energy: -149.735575 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -50.129 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: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -550.439211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.439211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.839628 (E_RNA) where: Base-Base interactions energy: -407.531 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.010 local terms energy: -143.298253 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -49.642 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: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -517.489070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.489070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.785550 (E_RNA) where: Base-Base interactions energy: -377.232 where: short stacking energy: -129.855 Base-Backbone interact. energy: 0.215 local terms energy: -141.678643 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -503.559333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.559333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.129124 (E_RNA) where: Base-Base interactions energy: -384.571 where: short stacking energy: -141.065 Base-Backbone interact. energy: -0.683 local terms energy: -118.875321 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -446.474227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.474227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.979256 (E_RNA) where: Base-Base interactions energy: -330.574 where: short stacking energy: -122.901 Base-Backbone interact. energy: -0.871 local terms energy: -118.534692 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -609.247040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.247040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.354946 (E_RNA) where: Base-Base interactions energy: -444.804 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.001 local terms energy: -164.549440 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -50.372 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: 109 Temperature: 0.950000 Total energy: -608.645070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.645070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.734314 (E_RNA) where: Base-Base interactions energy: -440.544 where: short stacking energy: -170.734 Base-Backbone interact. energy: 0.285 local terms energy: -168.475428 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -599.966636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.966636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.183320 (E_RNA) where: Base-Base interactions energy: -432.052 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.000 local terms energy: -168.131372 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -574.420138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.602485 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.378 local terms energy: -145.068281 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -577.876105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.876105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.110474 (E_RNA) where: Base-Base interactions energy: -424.440 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.001 local terms energy: -153.669099 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -566.119622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.119622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.276737 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.019 local terms energy: -150.665418 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -557.146527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.146527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.877283 (E_RNA) where: Base-Base interactions energy: -417.600 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.166 local terms energy: -140.111534 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -508.790554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.790554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.684358 (E_RNA) where: Base-Base interactions energy: -375.677 where: short stacking energy: -132.688 Base-Backbone interact. energy: 6.950 local terms energy: -140.957721 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -510.533519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.533519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.264430 (E_RNA) where: Base-Base interactions energy: -382.921 where: short stacking energy: -145.215 Base-Backbone interact. energy: 0.377 local terms energy: -128.719992 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -466.146008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.146008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.406018 (E_RNA) where: Base-Base interactions energy: -350.027 where: short stacking energy: -125.265 Base-Backbone interact. energy: -0.863 local terms energy: -124.515716 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 9.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -605.411523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.411523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.642900 (E_RNA) where: Base-Base interactions energy: -443.598 where: short stacking energy: -172.889 Base-Backbone interact. energy: -0.001 local terms energy: -162.044394 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -50.940 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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -595.827387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.827387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056865 (E_RNA) where: Base-Base interactions energy: -442.251 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.002 local terms energy: -153.803551 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -600.520071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.520071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.568617 (E_RNA) where: Base-Base interactions energy: -438.417 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.001 local terms energy: -162.151170 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -53.522 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: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -574.384736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.384736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619432 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.238 local terms energy: -151.578084 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -44.899 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: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -584.211441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.211441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.326792 (E_RNA) where: Base-Base interactions energy: -424.827 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.043 local terms energy: -159.456442 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -562.290966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.290966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.549350 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.004 local terms energy: -138.887098 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -576.982199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.982199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.037508 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.001 local terms energy: -147.972982 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -47.537 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: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -503.584047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.584047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.673441 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -139.192 Base-Backbone interact. energy: 1.655 local terms energy: -136.916644 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -39.918 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: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -470.681807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.681807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.743612 (E_RNA) where: Base-Base interactions energy: -355.915 where: short stacking energy: -131.480 Base-Backbone interact. energy: -0.993 local terms energy: -121.836298 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -471.488388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.488388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.502585 (E_RNA) where: Base-Base interactions energy: -360.382 where: short stacking energy: -134.085 Base-Backbone interact. energy: -0.210 local terms energy: -112.910549 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -600.541747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.541747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.814504 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.003 local terms energy: -162.876218 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -599.979249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.979249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.082443 (E_RNA) where: Base-Base interactions energy: -436.109 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.000 local terms energy: -163.972790 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -50.850 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -590.485807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.485807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.608927 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.243 local terms energy: -159.082518 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -575.596303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.596303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.710869 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.073 local terms energy: -151.890023 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -557.096574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.096574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.398610 (E_RNA) where: Base-Base interactions energy: -413.969 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.133 local terms energy: -143.296495 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -571.114427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.114427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.221202 (E_RNA) where: Base-Base interactions energy: -418.411 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.003 local terms energy: -152.806906 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.449 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: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -558.994822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.994822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.354391 (E_RNA) where: Base-Base interactions energy: -408.852 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.001 local terms energy: -150.501534 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -47.180 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: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -510.347007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.347007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.761492 (E_RNA) where: Base-Base interactions energy: -381.816 where: short stacking energy: -138.109 Base-Backbone interact. energy: 0.599 local terms energy: -129.544736 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -484.654892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.654892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.598689 (E_RNA) where: Base-Base interactions energy: -358.902 where: short stacking energy: -129.341 Base-Backbone interact. energy: 1.631 local terms energy: -135.327277 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -481.844828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.844828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.336032 (E_RNA) where: Base-Base interactions energy: -355.255 where: short stacking energy: -132.497 Base-Backbone interact. energy: 5.660 local terms energy: -132.741021 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -604.840320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.840320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.388329 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -175.839 Base-Backbone interact. energy: -0.001 local terms energy: -162.944023 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.735 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: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -592.376279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.376279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.724132 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.006 local terms energy: -155.597867 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -582.598306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.598306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.016596 (E_RNA) where: Base-Base interactions energy: -424.975 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.164 local terms energy: -158.548406 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -571.654295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.654295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.975414 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.013 local terms energy: -149.801670 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -572.899753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.899753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.055694 (E_RNA) where: Base-Base interactions energy: -422.436 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.001 local terms energy: -150.619593 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -555.442985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.442985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.718775 (E_RNA) where: Base-Base interactions energy: -402.966 where: short stacking energy: -148.648 Base-Backbone interact. energy: -1.463 local terms energy: -151.288948 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -567.187116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.187116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.499484 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.123 local terms energy: -148.453210 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -524.236597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.236597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.965287 (E_RNA) where: Base-Base interactions energy: -378.905 where: short stacking energy: -144.255 Base-Backbone interact. energy: -0.066 local terms energy: -149.995164 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -480.079448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.079448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.875607 (E_RNA) where: Base-Base interactions energy: -346.344 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.587 local terms energy: -134.944499 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -438.653119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.653119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.992010 (E_RNA) where: Base-Base interactions energy: -329.085 where: short stacking energy: -121.099 Base-Backbone interact. energy: 1.681 local terms energy: -121.588489 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 10.339 (S_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: 113 Temperature: 0.900000 Total energy: -612.400131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.400131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.666438 (E_RNA) where: Base-Base interactions energy: -446.839 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.000 local terms energy: -165.916152 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -588.501195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.501195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.594098 (E_RNA) where: Base-Base interactions energy: -435.244 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.001 local terms energy: -153.349672 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -588.981439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.981439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.152892 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.004 local terms energy: -154.454550 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -587.708951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.708951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766342 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.001 local terms energy: -164.265848 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -563.693473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.693473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.077095 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.003 local terms energy: -143.670641 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -568.759792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.759792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.390008 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -157.189 Base-Backbone interact. energy: 0.482 local terms energy: -157.862383 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -45.535 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: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -549.015313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.015313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.238137 (E_RNA) where: Base-Base interactions energy: -404.574 where: short stacking energy: -154.750 Base-Backbone interact. energy: -0.274 local terms energy: -145.535593 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -488.662061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.662061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.376741 (E_RNA) where: Base-Base interactions energy: -373.849 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.233 local terms energy: -116.294958 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -484.186359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.186359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.934427 (E_RNA) where: Base-Base interactions energy: -356.829 where: short stacking energy: -127.495 Base-Backbone interact. energy: 1.293 local terms energy: -131.398420 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 2.748 (S_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: 113 Temperature: 1.350000 Total energy: -435.497241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.497241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.653839 (E_RNA) where: Base-Base interactions energy: -322.286 where: short stacking energy: -111.513 Base-Backbone interact. energy: -0.079 local terms energy: -118.289121 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -610.282739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.282739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.499922 (E_RNA) where: Base-Base interactions energy: -445.191 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.000 local terms energy: -166.755124 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -595.278122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.278122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.482920 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.001 local terms energy: -158.700886 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -604.143640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.143640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.272846 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.002 local terms energy: -169.009996 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -580.379635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.773995 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.292 local terms energy: -148.030176 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -577.487701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.487701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.034105 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.238 local terms energy: -157.816528 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -577.942384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.942384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.170911 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.001 local terms energy: -154.105501 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -548.950293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.267924 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.084 local terms energy: -143.276996 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -496.450832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.450832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.029690 (E_RNA) where: Base-Base interactions energy: -372.348 where: short stacking energy: -133.556 Base-Backbone interact. energy: -0.539 local terms energy: -129.142490 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 5.579 (S_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: -513.624785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.624785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.997088 (E_RNA) where: Base-Base interactions energy: -380.653 where: short stacking energy: -142.567 Base-Backbone interact. energy: 0.377 local terms energy: -134.720821 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -434.265813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.265813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.301779 (E_RNA) where: Base-Base interactions energy: -325.233 where: short stacking energy: -121.327 Base-Backbone interact. energy: 0.778 local terms energy: -119.846829 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 10.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -616.528173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.528173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.595156 (E_RNA) where: Base-Base interactions energy: -445.999 where: short stacking energy: -174.358 Base-Backbone interact. energy: -0.001 local terms energy: -170.691025 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -601.027629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.027629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.116771 (E_RNA) where: Base-Base interactions energy: -441.763 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.001 local terms energy: -159.898744 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -594.041992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.041992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.235201 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.003 local terms energy: -159.002029 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -51.751 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: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -592.035476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.035476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.227947 (E_RNA) where: Base-Base interactions energy: -438.420 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.002 local terms energy: -153.806041 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.549 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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -581.296023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.296023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.481287 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.004 local terms energy: -152.820900 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -51.605 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: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -568.538276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.538276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.628178 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.004 local terms energy: -145.000709 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -544.190254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.190254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544863 (E_RNA) where: Base-Base interactions energy: -409.999 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.122 local terms energy: -134.424430 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -507.259343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.259343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.956924 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -133.434 Base-Backbone interact. energy: -0.340 local terms energy: -130.140769 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -42.967 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: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -470.942279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.942279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.461359 (E_RNA) where: Base-Base interactions energy: -359.313 where: short stacking energy: -127.516 Base-Backbone interact. energy: -0.094 local terms energy: -113.054333 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -454.348981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.348981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.732372 (E_RNA) where: Base-Base interactions energy: -338.402 where: short stacking energy: -132.566 Base-Backbone interact. energy: -0.462 local terms energy: -120.867825 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -601.534921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.534921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.675418 (E_RNA) where: Base-Base interactions energy: -445.522 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.001 local terms energy: -156.152324 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -48.632 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: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -604.254564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.254564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.734111 (E_RNA) where: Base-Base interactions energy: -429.304 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.001 local terms energy: -175.429649 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -600.826481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.826481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.956683 (E_RNA) where: Base-Base interactions energy: -436.779 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.000 local terms energy: -164.177205 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -586.197387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.197387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.352490 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.000 local terms energy: -165.709857 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -50.546 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: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -570.039616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.039616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.286963 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.001 local terms energy: -155.345325 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -572.464759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.464759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.658456 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.005 local terms energy: -139.286299 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -47.239 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: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -509.071915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.071915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.585040 (E_RNA) where: Base-Base interactions energy: -378.540 where: short stacking energy: -142.424 Base-Backbone interact. energy: -1.159 local terms energy: -130.885845 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -535.249303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.249303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.990274 (E_RNA) where: Base-Base interactions energy: -399.342 where: short stacking energy: -150.047 Base-Backbone interact. energy: -0.163 local terms energy: -136.484938 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -488.609271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.609271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.810356 (E_RNA) where: Base-Base interactions energy: -366.914 where: short stacking energy: -134.594 Base-Backbone interact. energy: 0.779 local terms energy: -124.675556 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -39.603 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -448.175732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.175732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.000185 (E_RNA) where: Base-Base interactions energy: -331.032 where: short stacking energy: -120.681 Base-Backbone interact. energy: -0.635 local terms energy: -123.702233 where: bonds (distance) C4'-P energy: -8.995 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -598.636951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.636951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.727330 (E_RNA) where: Base-Base interactions energy: -435.520 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.043 local terms energy: -163.164010 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.150 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: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -606.418945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.418945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.451688 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.003 local terms energy: -165.207905 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.389 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: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -594.762456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.762456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.123102 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.001 local terms energy: -166.827810 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -588.893393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.290191 (E_RNA) where: Base-Base interactions energy: -430.666 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.000 local terms energy: -158.624065 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -47.680 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: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -575.289906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.289906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.881987 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -159.071 Base-Backbone interact. energy: 0.231 local terms energy: -158.490196 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -570.293975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.293975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.542628 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.211 local terms energy: -149.689370 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -49.379 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: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -514.523870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.523870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.305657 (E_RNA) where: Base-Base interactions energy: -387.091 where: short stacking energy: -143.322 Base-Backbone interact. energy: -0.100 local terms energy: -131.542388 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -544.861947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.861947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.998079 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.639 local terms energy: -133.384170 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -44.156 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: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -476.501781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.501781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.753787 (E_RNA) where: Base-Base interactions energy: -355.602 where: short stacking energy: -134.288 Base-Backbone interact. energy: -1.284 local terms energy: -122.867442 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -457.466607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.466607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.074952 (E_RNA) where: Base-Base interactions energy: -355.183 where: short stacking energy: -136.779 Base-Backbone interact. energy: -0.068 local terms energy: -106.824260 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 4.608 (S_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: 118 Temperature: 0.900000 Total energy: -599.578211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.578211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.734077 (E_RNA) where: Base-Base interactions energy: -441.322 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.002 local terms energy: -158.410284 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -596.903839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.903839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.273545 (E_RNA) where: Base-Base interactions energy: -429.143 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.041 local terms energy: -168.089369 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -597.526321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.526321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.703938 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.001 local terms energy: -161.176566 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -586.242987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.242987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.658933 (E_RNA) where: Base-Base interactions energy: -433.615 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.050 local terms energy: -153.026270 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -570.769557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.769557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.939950 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.006 local terms energy: -143.013434 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -571.787883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.787883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.996817 (E_RNA) where: Base-Base interactions energy: -427.462 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.005 local terms energy: -144.529533 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -547.094834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.094834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.641247 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.943 local terms energy: -140.637848 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -499.051787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.051787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.374801 (E_RNA) where: Base-Base interactions energy: -373.596 where: short stacking energy: -140.594 Base-Backbone interact. energy: -0.023 local terms energy: -130.163738 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -485.958668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.958668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.012152 (E_RNA) where: Base-Base interactions energy: -366.141 where: short stacking energy: -131.362 Base-Backbone interact. energy: 2.394 local terms energy: -123.265082 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -426.197496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.197496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.538368 (E_RNA) where: Base-Base interactions energy: -313.737 where: short stacking energy: -116.276 Base-Backbone interact. energy: -0.568 local terms energy: -122.233007 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 10.341 (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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -606.002433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.002433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.026787 (E_RNA) where: Base-Base interactions energy: -446.490 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.001 local terms energy: -159.535188 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -49.405 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: 119 Temperature: 0.950000 Total energy: -601.807413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.807413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895490 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.001 local terms energy: -161.210848 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.770 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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -601.933870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.933870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.103544 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.002 local terms energy: -163.235482 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.018 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -570.757970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.757970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.117941 (E_RNA) where: Base-Base interactions energy: -419.644 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.001 local terms energy: -151.473475 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -579.774483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.856389 (E_RNA) where: Base-Base interactions energy: -424.063 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.019 local terms energy: -155.774118 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -574.421350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.421350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854615 (E_RNA) where: Base-Base interactions energy: -422.753 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.575 local terms energy: -151.526585 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -549.512811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.512811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.814947 (E_RNA) where: Base-Base interactions energy: -406.441 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.431 local terms energy: -142.942573 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -497.530672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.530672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.230216 (E_RNA) where: Base-Base interactions energy: -370.250 where: short stacking energy: -135.966 Base-Backbone interact. energy: 1.997 local terms energy: -129.977360 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -39.326 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: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -491.715686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.715686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.436597 (E_RNA) where: Base-Base interactions energy: -371.532 where: short stacking energy: -133.655 Base-Backbone interact. energy: -0.474 local terms energy: -120.430896 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -37.143 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -432.832507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.832507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.325869 (E_RNA) where: Base-Base interactions energy: -329.435 where: short stacking energy: -126.003 Base-Backbone interact. energy: -1.114 local terms energy: -113.777379 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 11.493 (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: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -602.766154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.766154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.035039 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.000 local terms energy: -169.386628 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -604.766908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.766908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.236369 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.048 local terms energy: -165.981053 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -52.842 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: 120 Temperature: 1.000000 Total energy: -597.894578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.894578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.136548 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.001 local terms energy: -163.166426 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -582.415760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.415760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.532761 (E_RNA) where: Base-Base interactions energy: -424.913 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.009 local terms energy: -157.610854 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -49.398 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: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -583.344913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.938408 (E_RNA) where: Base-Base interactions energy: -429.336 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.044 local terms energy: -154.558864 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -51.854 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -568.293534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.293534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.740219 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.001 local terms energy: -153.129253 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -558.709810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.804426 (E_RNA) where: Base-Base interactions energy: -405.582 where: short stacking energy: -152.287 Base-Backbone interact. energy: -0.822 local terms energy: -152.400866 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -45.917 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: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -496.861982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.861982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.351016 (E_RNA) where: Base-Base interactions energy: -370.396 where: short stacking energy: -140.567 Base-Backbone interact. energy: 0.946 local terms energy: -129.901203 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -458.757342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.757342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.452650 (E_RNA) where: Base-Base interactions energy: -339.026 where: short stacking energy: -122.551 Base-Backbone interact. energy: -0.408 local terms energy: -125.018456 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 5.695 (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: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -492.993448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.993448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.628628 (E_RNA) where: Base-Base interactions energy: -362.747 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.342 local terms energy: -130.538818 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -605.996232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.996232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.139827 (E_RNA) where: Base-Base interactions energy: -444.847 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.281 local terms energy: -161.011677 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -606.900239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.900239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.209101 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.000 local terms energy: -170.670669 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -51.126 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: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -595.431742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.431742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.753505 (E_RNA) where: Base-Base interactions energy: -437.588 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.001 local terms energy: -159.466686 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -584.591126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.591126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.928973 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.002 local terms energy: -155.247965 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -48.050 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -570.171196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.171196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.445209 (E_RNA) where: Base-Base interactions energy: -418.390 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.041 local terms energy: -152.013784 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -558.072416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.072416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.249445 (E_RNA) where: Base-Base interactions energy: -412.373 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.003 local terms energy: -145.873691 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -44.367 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: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -563.151344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.151344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381657 (E_RNA) where: Base-Base interactions energy: -424.767 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.575 local terms energy: -138.039638 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -50.208 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: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -504.279574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.279574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.423276 (E_RNA) where: Base-Base interactions energy: -370.842 where: short stacking energy: -139.608 Base-Backbone interact. energy: 0.903 local terms energy: -135.483873 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -440.073084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.073084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.003360 (E_RNA) where: Base-Base interactions energy: -330.313 where: short stacking energy: -117.895 Base-Backbone interact. energy: 3.667 local terms energy: -119.356848 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -495.726611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.726611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.315937 (E_RNA) where: Base-Base interactions energy: -367.108 where: short stacking energy: -132.147 Base-Backbone interact. energy: -1.086 local terms energy: -128.122790 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -38.377 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: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -610.035776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.035776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.278710 (E_RNA) where: Base-Base interactions energy: -447.111 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.043 local terms energy: -163.124878 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -602.086201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.086201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.168692 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -166.527 Base-Backbone interact. energy: 0.291 local terms energy: -166.773072 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -590.180378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.180378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.458660 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -174.031 Base-Backbone interact. energy: -0.157 local terms energy: -156.248242 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -47.686 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: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -587.824247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.996446 (E_RNA) where: Base-Base interactions energy: -428.924 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.313 local terms energy: -158.759413 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -558.058558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.058558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.370093 (E_RNA) where: Base-Base interactions energy: -406.346 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.071 local terms energy: -151.953068 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -562.887554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.887554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.280033 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.042 local terms energy: -146.616412 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -517.597948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.597948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.323538 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.299 local terms energy: -140.354721 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 7.726 (S_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: 122 Temperature: 1.250000 Total energy: -556.698841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.698841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.538378 (E_RNA) where: Base-Base interactions energy: -428.260 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.001 local terms energy: -129.889235 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -492.084102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.084102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.146765 (E_RNA) where: Base-Base interactions energy: -367.588 where: short stacking energy: -134.987 Base-Backbone interact. energy: -1.588 local terms energy: -126.970318 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 4.063 (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: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -416.340033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.340033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.962611 (E_RNA) where: Base-Base interactions energy: -309.467 where: short stacking energy: -103.826 Base-Backbone interact. energy: -0.258 local terms energy: -110.237065 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -606.047600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.047600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.221762 (E_RNA) where: Base-Base interactions energy: -448.272 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.001 local terms energy: -157.948587 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -597.519784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.519784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.930093 (E_RNA) where: Base-Base interactions energy: -432.096 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.002 local terms energy: -165.831390 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.262 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: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -587.931237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.931237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.443789 (E_RNA) where: Base-Base interactions energy: -429.605 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.172 local terms energy: -158.667109 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -583.394781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.760998 (E_RNA) where: Base-Base interactions energy: -429.523 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.289 local terms energy: -154.918127 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -568.007000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.007000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.317744 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.004 local terms energy: -145.984772 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -568.632798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.632798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.944221 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.001 local terms energy: -153.218733 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -49.761 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: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -510.228475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.228475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.740241 (E_RNA) where: Base-Base interactions energy: -376.263 where: short stacking energy: -145.434 Base-Backbone interact. energy: 2.431 local terms energy: -139.918564 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -560.421504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.421504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.047287 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.154 local terms energy: -146.090994 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -50.616 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: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -495.963326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.963326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.320049 (E_RNA) where: Base-Base interactions energy: -372.168 where: short stacking energy: -135.707 Base-Backbone interact. energy: 2.235 local terms energy: -130.387269 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -434.113089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.113089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.317486 (E_RNA) where: Base-Base interactions energy: -326.398 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.029 local terms energy: -111.891242 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 4.204 (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: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -610.310597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.310597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.680906 (E_RNA) where: Base-Base interactions energy: -444.716 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.004 local terms energy: -165.960710 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -51.433 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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -596.930067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.930067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.225987 (E_RNA) where: Base-Base interactions energy: -435.835 where: short stacking energy: -172.848 Base-Backbone interact. energy: -0.001 local terms energy: -161.389714 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.615 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: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -583.367486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.636229 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.123 local terms energy: -155.887024 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -49.866 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: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -586.388602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.388602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.471997 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.239 local terms energy: -154.863984 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.810 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: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -568.672451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.672451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138288 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.240 local terms energy: -152.983988 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -573.184805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.184805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.463130 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.012 local terms energy: -150.366541 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -48.848 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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -566.282458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.282458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.474660 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.041 local terms energy: -147.031444 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -488.079429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.079429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.209179 (E_RNA) where: Base-Base interactions energy: -359.006 where: short stacking energy: -133.122 Base-Backbone interact. energy: 1.211 local terms energy: -134.413707 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 4.130 (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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -446.581753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.581753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.635574 (E_RNA) where: Base-Base interactions energy: -330.327 where: short stacking energy: -125.062 Base-Backbone interact. energy: -1.179 local terms energy: -128.129848 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 13.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -475.647933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.647933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.556040 (E_RNA) where: Base-Base interactions energy: -349.759 where: short stacking energy: -124.989 Base-Backbone interact. energy: -0.615 local terms energy: -129.182109 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -603.719905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.719905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.799410 (E_RNA) where: Base-Base interactions energy: -440.554 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.043 local terms energy: -163.202296 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -600.419549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.419549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.591511 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.001 local terms energy: -159.867238 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -50.602 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -595.409252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.409252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580950 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.003 local terms energy: -160.803780 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -579.103290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.103290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.243897 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.002 local terms energy: -146.417855 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -48.765 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: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -578.801718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.801718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.167460 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.016 local terms energy: -156.567466 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -575.250973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.250973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.620926 (E_RNA) where: Base-Base interactions energy: -414.499 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.005 local terms energy: -161.117177 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -549.732775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.732775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.361136 (E_RNA) where: Base-Base interactions energy: -409.342 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.037 local terms energy: -140.982681 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -438.030991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.030991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.103400 (E_RNA) where: Base-Base interactions energy: -329.716 where: short stacking energy: -124.059 Base-Backbone interact. energy: 1.170 local terms energy: -114.557413 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -495.611673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.611673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.541283 (E_RNA) where: Base-Base interactions energy: -366.288 where: short stacking energy: -135.456 Base-Backbone interact. energy: 0.640 local terms energy: -130.893450 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -481.521696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.521696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.148978 (E_RNA) where: Base-Base interactions energy: -359.516 where: short stacking energy: -130.231 Base-Backbone interact. energy: 0.971 local terms energy: -123.604121 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -34.142 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: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -613.511571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.511571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.856333 (E_RNA) where: Base-Base interactions energy: -436.251 where: short stacking energy: -174.177 Base-Backbone interact. energy: -0.041 local terms energy: -177.563831 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -598.779700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.779700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.052688 (E_RNA) where: Base-Base interactions energy: -438.460 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.001 local terms energy: -160.592403 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -52.232 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: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -590.295786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.295786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350276 (E_RNA) where: Base-Base interactions energy: -435.469 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.007 local terms energy: -154.873536 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -586.767431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.903229 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.059 local terms energy: -156.334793 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -578.346759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.346759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671856 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.043 local terms energy: -156.519299 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -562.993759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.993759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.298370 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.003 local terms energy: -151.258337 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -564.669819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.669819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.010683 (E_RNA) where: Base-Base interactions energy: -410.800 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.610 local terms energy: -153.600795 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -445.698760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.698760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.776990 (E_RNA) where: Base-Base interactions energy: -327.931 where: short stacking energy: -118.206 Base-Backbone interact. energy: 5.252 local terms energy: -130.098166 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -499.231159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.231159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.055446 (E_RNA) where: Base-Base interactions energy: -372.468 where: short stacking energy: -134.598 Base-Backbone interact. energy: 0.975 local terms energy: -128.563105 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -466.513698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.513698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.209359 (E_RNA) where: Base-Base interactions energy: -352.235 where: short stacking energy: -118.829 Base-Backbone interact. energy: -0.068 local terms energy: -114.918687 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.696 (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: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -609.738579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.738579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.027034 (E_RNA) where: Base-Base interactions energy: -441.428 where: short stacking energy: -174.028 Base-Backbone interact. energy: -0.002 local terms energy: -168.597317 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -608.012034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.012034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.316181 (E_RNA) where: Base-Base interactions energy: -438.081 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.001 local terms energy: -170.233815 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -53.121 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: 127 Temperature: 1.000000 Total energy: -589.137876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.137876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.397568 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.001 local terms energy: -160.361703 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -51.176 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: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -580.326466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.326466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549474 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.003 local terms energy: -154.307462 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -582.545575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.545575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.879788 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.001 local terms energy: -154.019149 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -574.989378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.989378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.099842 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.002 local terms energy: -146.780286 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.017 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: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -558.767512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.767512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.011984 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -160.381 Base-Backbone interact. energy: 0.204 local terms energy: -137.426249 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -503.508448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.508448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.688707 (E_RNA) where: Base-Base interactions energy: -380.385 where: short stacking energy: -138.464 Base-Backbone interact. energy: 5.798 local terms energy: -129.101814 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -440.806206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.806206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.093802 (E_RNA) where: Base-Base interactions energy: -317.872 where: short stacking energy: -115.804 Base-Backbone interact. energy: -0.243 local terms energy: -130.979463 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -455.721028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.721028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.561284 (E_RNA) where: Base-Base interactions energy: -332.425 where: short stacking energy: -123.224 Base-Backbone interact. energy: 0.367 local terms energy: -126.150751 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -609.617609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.617609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.875305 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -170.924 Base-Backbone interact. energy: -0.001 local terms energy: -173.020961 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.165 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: 128 Temperature: 0.950000 Total energy: -609.316942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.316942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.451503 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.001 local terms energy: -170.127398 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -595.312455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.536355 (E_RNA) where: Base-Base interactions energy: -432.317 where: short stacking energy: -161.125 Base-Backbone interact. energy: 0.371 local terms energy: -163.590901 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.423 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: 128 Temperature: 1.050000 Total energy: -579.189791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.189791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.360815 (E_RNA) where: Base-Base interactions energy: -421.129 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.001 local terms energy: -158.230566 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -579.109965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.109965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424301 (E_RNA) where: Base-Base interactions energy: -418.632 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.024 local terms energy: -160.767889 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -50.426 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: 128 Temperature: 1.150000 Total energy: -579.640567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.640567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949914 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.001 local terms energy: -157.281627 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -47.514 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: 128 Temperature: 1.200000 Total energy: -561.209795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.209795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.740777 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.006 local terms energy: -145.764120 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -50.080 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: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -517.179401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.179401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.673127 (E_RNA) where: Base-Base interactions energy: -386.530 where: short stacking energy: -137.742 Base-Backbone interact. energy: 2.017 local terms energy: -133.160600 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -500.296750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.296750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.351034 (E_RNA) where: Base-Base interactions energy: -361.830 where: short stacking energy: -140.761 Base-Backbone interact. energy: 0.732 local terms energy: -142.506073 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -437.928993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.928993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.780132 (E_RNA) where: Base-Base interactions energy: -319.783 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.492 local terms energy: -131.504863 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 13.851 (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: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -614.350088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.350088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.711883 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.002 local terms energy: -168.931841 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -599.958057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.958057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.116853 (E_RNA) where: Base-Base interactions energy: -438.911 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.002 local terms energy: -161.204323 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -598.906901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.906901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171714 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -174.737 Base-Backbone interact. energy: -0.001 local terms energy: -163.395155 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -587.398761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.398761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569199 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.005 local terms energy: -151.616158 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.968 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -573.747312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.747312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.059868 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.003 local terms energy: -145.579705 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -48.257 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: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -573.379645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.379645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.671196 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.042 local terms energy: -147.426593 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -51.437 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: 129 Temperature: 1.200000 Total energy: -577.514534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.765036 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.002 local terms energy: -158.354932 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -497.515127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.515127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.089954 (E_RNA) where: Base-Base interactions energy: -373.203 where: short stacking energy: -134.257 Base-Backbone interact. energy: 1.288 local terms energy: -129.589474 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -515.325414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.325414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.775192 (E_RNA) where: Base-Base interactions energy: -394.827 where: short stacking energy: -142.757 Base-Backbone interact. energy: 4.104 local terms energy: -125.051945 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -432.185360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.185360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.551164 (E_RNA) where: Base-Base interactions energy: -329.455 where: short stacking energy: -124.400 Base-Backbone interact. energy: 0.973 local terms energy: -111.069957 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -608.373141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.373141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.552225 (E_RNA) where: Base-Base interactions energy: -441.991 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.001 local terms energy: -166.559954 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -50.220 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -605.438446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.438446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.882135 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.000 local terms energy: -171.140777 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -596.185717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.185717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464713 (E_RNA) where: Base-Base interactions energy: -432.517 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.156 local terms energy: -163.791758 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -590.437557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.437557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546650 (E_RNA) where: Base-Base interactions energy: -441.290 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.001 local terms energy: -149.255850 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -571.776593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.776593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.070280 (E_RNA) where: Base-Base interactions energy: -434.089 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.000 local terms energy: -138.091479 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -576.721615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.721615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.091924 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.002 local terms energy: -160.376236 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -571.789793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.999220 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.013 local terms energy: -149.322095 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -49.230 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: 130 Temperature: 1.250000 Total energy: -507.977440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.977440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.913652 (E_RNA) where: Base-Base interactions energy: -372.322 where: short stacking energy: -137.945 Base-Backbone interact. energy: -0.843 local terms energy: -137.914908 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -507.643361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.643361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.131657 (E_RNA) where: Base-Base interactions energy: -368.855 where: short stacking energy: -137.568 Base-Backbone interact. energy: 0.934 local terms energy: -141.210574 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -430.374536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.374536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.968179 (E_RNA) where: Base-Base interactions energy: -323.321 where: short stacking energy: -117.866 Base-Backbone interact. energy: 2.415 local terms energy: -114.061907 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -31.815 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: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -600.330511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.330511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.642573 (E_RNA) where: Base-Base interactions energy: -445.846 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.002 local terms energy: -154.794545 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -49.495 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -601.090005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.502213 (E_RNA) where: Base-Base interactions energy: -437.246 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.004 local terms energy: -164.252621 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -595.463833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.463833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.747747 (E_RNA) where: Base-Base interactions energy: -432.507 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.010 local terms energy: -163.230545 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -51.296 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: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -585.384155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.384155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.516714 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.007 local terms energy: -154.642714 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -585.885669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.885669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.158035 (E_RNA) where: Base-Base interactions energy: -426.988 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.005 local terms energy: -159.164464 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -578.247433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.247433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.398029 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.002 local terms energy: -149.871768 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -564.427377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.783026 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.004 local terms energy: -141.949444 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -509.334577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.334577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.034251 (E_RNA) where: Base-Base interactions energy: -375.588 where: short stacking energy: -132.977 Base-Backbone interact. energy: 0.821 local terms energy: -135.267451 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -36.256 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: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -481.254087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.254087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.626148 (E_RNA) where: Base-Base interactions energy: -358.736 where: short stacking energy: -131.673 Base-Backbone interact. energy: 0.695 local terms energy: -127.617172 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -442.462799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.462799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.193562 (E_RNA) where: Base-Base interactions energy: -338.542 where: short stacking energy: -127.920 Base-Backbone interact. energy: 0.342 local terms energy: -110.993442 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -603.133705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.133705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.364921 (E_RNA) where: Base-Base interactions energy: -439.286 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.000 local terms energy: -164.243871 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -595.574927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.574927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.840917 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.212 local terms energy: -162.580623 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -585.573224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.573224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.112212 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.076 local terms energy: -158.955764 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -581.957417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.957417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745736 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.003 local terms energy: -155.452649 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.281 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: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -580.810866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.810866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.189050 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.568 local terms energy: -153.065432 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -47.511 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: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -566.060961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.060961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.151651 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.002 local terms energy: -143.336928 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -563.773794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.773794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.365408 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.277 local terms energy: -142.652440 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -499.439880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.439880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.572245 (E_RNA) where: Base-Base interactions energy: -375.017 where: short stacking energy: -142.746 Base-Backbone interact. energy: -0.214 local terms energy: -125.340757 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -464.694916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.694916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.135753 (E_RNA) where: Base-Base interactions energy: -353.739 where: short stacking energy: -130.801 Base-Backbone interact. energy: 0.394 local terms energy: -114.790925 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -472.169369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.169369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.871655 (E_RNA) where: Base-Base interactions energy: -348.420 where: short stacking energy: -131.719 Base-Backbone interact. energy: 3.432 local terms energy: -128.883882 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -604.174288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.174288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.350140 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.002 local terms energy: -166.847980 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -596.225038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.225038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.263558 (E_RNA) where: Base-Base interactions energy: -443.901 where: short stacking energy: -172.831 Base-Backbone interact. energy: -0.002 local terms energy: -152.360864 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -596.402181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.402181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.824269 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.000 local terms energy: -167.673369 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -589.835586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.993520 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.001 local terms energy: -153.389971 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -577.433983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.433983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690484 (E_RNA) where: Base-Base interactions energy: -428.122 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.239 local terms energy: -149.329620 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.582 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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -569.421846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.421846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566035 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.003 local terms energy: -150.007764 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -49.744 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: 133 Temperature: 1.200000 Total energy: -571.783184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.783184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.033584 (E_RNA) where: Base-Base interactions energy: -417.265 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.003 local terms energy: -155.232214 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -494.941309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.941309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.433748 (E_RNA) where: Base-Base interactions energy: -365.078 where: short stacking energy: -134.821 Base-Backbone interact. energy: -0.198 local terms energy: -131.157010 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 1.492 (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: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -475.289833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.289833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.531290 (E_RNA) where: Base-Base interactions energy: -358.017 where: short stacking energy: -142.985 Base-Backbone interact. energy: 1.254 local terms energy: -121.769023 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -474.981909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.981909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.773483 (E_RNA) where: Base-Base interactions energy: -353.426 where: short stacking energy: -133.150 Base-Backbone interact. energy: 1.152 local terms energy: -129.499306 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 6.792 (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: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -611.070307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.070307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.216003 (E_RNA) where: Base-Base interactions energy: -444.864 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.001 local terms energy: -166.350747 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -600.525496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.874872 (E_RNA) where: Base-Base interactions energy: -431.070 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.042 local terms energy: -169.763366 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -52.254 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: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -594.933160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.933160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.231360 (E_RNA) where: Base-Base interactions energy: -432.931 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.000 local terms energy: -162.300291 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -595.424141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.667024 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.000 local terms energy: -158.144068 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -50.189 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -579.438954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.554301 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.001 local terms energy: -157.759227 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -576.989372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.989372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.228400 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.003 local terms energy: -155.620262 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -565.543356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.543356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886126 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.001 local terms energy: -149.669825 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -493.613666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.613666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.842739 (E_RNA) where: Base-Base interactions energy: -368.586 where: short stacking energy: -143.361 Base-Backbone interact. energy: 2.200 local terms energy: -129.456462 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -40.966 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: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -488.363617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.363617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.803156 (E_RNA) where: Base-Base interactions energy: -364.193 where: short stacking energy: -128.565 Base-Backbone interact. energy: 0.365 local terms energy: -125.974235 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -469.109080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.109080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.633187 (E_RNA) where: Base-Base interactions energy: -353.838 where: short stacking energy: -127.296 Base-Backbone interact. energy: -0.070 local terms energy: -115.725074 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -35.796 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: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -614.085234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.085234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.176450 (E_RNA) where: Base-Base interactions energy: -443.718 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.000 local terms energy: -170.457765 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -52.880 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: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -600.012165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.146616 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.239 local terms energy: -166.133685 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -597.702578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.702578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.890131 (E_RNA) where: Base-Base interactions energy: -436.241 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.000 local terms energy: -161.648746 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -595.929608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.929608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.373902 (E_RNA) where: Base-Base interactions energy: -434.848 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.001 local terms energy: -161.524386 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -601.084644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.084644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091220 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.003 local terms energy: -169.726039 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -50.796 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: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -566.552404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.552404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.060244 (E_RNA) where: Base-Base interactions energy: -416.597 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.163 local terms energy: -150.300004 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.336 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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -567.874076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.874076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.384305 (E_RNA) where: Base-Base interactions energy: -415.349 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.005 local terms energy: -153.029951 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -504.059531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.059531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.965662 (E_RNA) where: Base-Base interactions energy: -375.977 where: short stacking energy: -135.162 Base-Backbone interact. energy: 0.817 local terms energy: -130.805669 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -474.079705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.079705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.089011 (E_RNA) where: Base-Base interactions energy: -353.703 where: short stacking energy: -127.670 Base-Backbone interact. energy: 0.681 local terms energy: -124.067425 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -459.136353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.136353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.858506 (E_RNA) where: Base-Base interactions energy: -350.321 where: short stacking energy: -124.168 Base-Backbone interact. energy: -0.331 local terms energy: -109.206998 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -610.409345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.949273 (E_RNA) where: Base-Base interactions energy: -441.244 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.003 local terms energy: -170.305513 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -595.689471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.689471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.134904 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.239 local terms energy: -162.876847 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -597.704821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.704821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897165 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.001 local terms energy: -171.813638 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -53.271 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -582.728453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.728453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.033837 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.002 local terms energy: -156.101608 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -582.495553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.495553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706227 (E_RNA) where: Base-Base interactions energy: -433.507 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.001 local terms energy: -149.198148 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -562.661056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.661056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.933776 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.001 local terms energy: -143.554782 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -516.405083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.405083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.948389 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -142.657 Base-Backbone interact. energy: 0.642 local terms energy: -140.128937 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -564.839038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.839038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.042441 (E_RNA) where: Base-Base interactions energy: -419.634 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.126 local terms energy: -145.283210 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -499.015449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.015449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.149476 (E_RNA) where: Base-Base interactions energy: -359.484 where: short stacking energy: -125.718 Base-Backbone interact. energy: 0.541 local terms energy: -141.206607 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 1.134 (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: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -476.802677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.802677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.864841 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -130.508 Base-Backbone interact. energy: 0.204 local terms energy: -108.564875 where: bonds (distance) C4'-P energy: -9.186 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -610.690992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.690992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.732985 (E_RNA) where: Base-Base interactions energy: -451.044 where: short stacking energy: -175.479 Base-Backbone interact. energy: -0.001 local terms energy: -159.997502 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -599.390230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.390230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.499847 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.005 local terms energy: -166.339119 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -595.044993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.044993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.515036 (E_RNA) where: Base-Base interactions energy: -432.941 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.041 local terms energy: -162.532519 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.352 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -596.726460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.726460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.910601 (E_RNA) where: Base-Base interactions energy: -436.992 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.001 local terms energy: -159.917945 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -581.472275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.472275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.917410 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.632 local terms energy: -151.458847 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -524.500732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.500732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.888959 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -152.882 Base-Backbone interact. energy: 1.566 local terms energy: -129.056096 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -567.673654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.673654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.443329 (E_RNA) where: Base-Base interactions energy: -421.344 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.011 local terms energy: -147.136177 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -566.332147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.332147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.910096 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.005 local terms energy: -145.657943 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -487.346823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.346823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.333057 (E_RNA) where: Base-Base interactions energy: -360.970 where: short stacking energy: -135.332 Base-Backbone interact. energy: -0.675 local terms energy: -126.688032 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -37.056 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -471.424509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.424509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.002842 (E_RNA) where: Base-Base interactions energy: -358.435 where: short stacking energy: -119.977 Base-Backbone interact. energy: 0.355 local terms energy: -115.922341 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -613.441948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.441948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.697768 (E_RNA) where: Base-Base interactions energy: -438.550 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.001 local terms energy: -175.297592 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.256 (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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -606.213668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.213668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.235159 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.001 local terms energy: -163.945828 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -592.943060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.943060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.060509 (E_RNA) where: Base-Base interactions energy: -425.578 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.587 local terms energy: -166.895590 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.023 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -575.626908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.626908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.952245 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.001 local terms energy: -148.759037 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -573.075395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.075395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.524408 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.000 local terms energy: -156.483487 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -49.570 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: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -519.846946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.846946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.517948 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -138.309 Base-Backbone interact. energy: -0.572 local terms energy: -132.631806 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -562.973819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.973819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.287685 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.001 local terms energy: -156.335666 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -556.095519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.095519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.404016 (E_RNA) where: Base-Base interactions energy: -412.877 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.003 local terms energy: -143.523611 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -478.141234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.141234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.604419 (E_RNA) where: Base-Base interactions energy: -363.152 where: short stacking energy: -134.965 Base-Backbone interact. energy: 0.037 local terms energy: -118.489230 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -487.990471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.990471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.496130 (E_RNA) where: Base-Base interactions energy: -358.591 where: short stacking energy: -132.709 Base-Backbone interact. energy: -0.330 local terms energy: -131.574248 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -607.550622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.550622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.679218 (E_RNA) where: Base-Base interactions energy: -436.862 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.305 local terms energy: -170.512601 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.712 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: 139 Temperature: 0.950000 Total energy: -601.895569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.895569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.005195 (E_RNA) where: Base-Base interactions energy: -444.124 where: short stacking energy: -172.791 Base-Backbone interact. energy: -0.000 local terms energy: -158.808166 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -600.221601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.221601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.483301 (E_RNA) where: Base-Base interactions energy: -435.168 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.000 local terms energy: -165.314468 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -53.039 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -580.626250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.626250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.895424 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.002 local terms energy: -148.341970 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -574.501427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.501427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.881446 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.020 local terms energy: -151.334535 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.096 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -579.755859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.755859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.837370 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.003 local terms energy: -143.565544 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.201 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: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -507.532029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.532029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.201860 (E_RNA) where: Base-Base interactions energy: -378.139 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.869 local terms energy: -135.193782 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -553.091239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.091239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.406154 (E_RNA) where: Base-Base interactions energy: -415.505 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.002 local terms energy: -137.899147 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -476.088839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.088839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.930349 (E_RNA) where: Base-Base interactions energy: -356.372 where: short stacking energy: -136.479 Base-Backbone interact. energy: 0.023 local terms energy: -126.581086 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 6.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -475.259410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.259410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.908936 (E_RNA) where: Base-Base interactions energy: -360.539 where: short stacking energy: -135.646 Base-Backbone interact. energy: 0.401 local terms energy: -118.770910 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -603.910815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.910815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.236321 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.002 local terms energy: -169.292036 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -53.121 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -598.409338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.409338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.516788 (E_RNA) where: Base-Base interactions energy: -435.793 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.000 local terms energy: -162.723611 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.912 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: 140 Temperature: 1.000000 Total energy: -587.949105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.949105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.238683 (E_RNA) where: Base-Base interactions energy: -420.687 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.280 local terms energy: -167.271128 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -50.968 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: 140 Temperature: 1.050000 Total energy: -587.274084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.274084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.507369 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.006 local terms energy: -147.699827 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -567.643608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.643608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.978446 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.001 local terms energy: -151.668795 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -571.288544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.288544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.577212 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.001 local terms energy: -152.362866 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -564.445242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.445242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.115475 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.052 local terms energy: -151.585168 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -504.811750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.811750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.757591 (E_RNA) where: Base-Base interactions energy: -384.386 where: short stacking energy: -146.221 Base-Backbone interact. energy: -0.206 local terms energy: -122.165732 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -38.143 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -491.413740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.413740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.573528 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -131.129 Base-Backbone interact. energy: -0.440 local terms energy: -133.161735 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -476.176165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.176165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.809173 (E_RNA) where: Base-Base interactions energy: -355.162 where: short stacking energy: -126.552 Base-Backbone interact. energy: 2.737 local terms energy: -126.384334 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 2.633 (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: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -610.481995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.481995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.680058 (E_RNA) where: Base-Base interactions energy: -434.482 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.003 local terms energy: -176.194145 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -595.570836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.736711 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.001 local terms energy: -163.900790 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -588.874695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.992301 (E_RNA) where: Base-Base interactions energy: -438.193 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.002 local terms energy: -150.797369 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.529 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: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -569.221079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.221079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.874004 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.238 local terms energy: -149.916903 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -48.856 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: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -582.160043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.160043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665749 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.157 local terms energy: -162.518165 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -567.259494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.259494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.581603 (E_RNA) where: Base-Base interactions energy: -423.285 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.001 local terms energy: -144.642314 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -556.451074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.451074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.672023 (E_RNA) where: Base-Base interactions energy: -411.557 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.004 local terms energy: -145.111060 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -493.014966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.014966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.962346 (E_RNA) where: Base-Base interactions energy: -360.620 where: short stacking energy: -130.578 Base-Backbone interact. energy: -0.681 local terms energy: -133.660881 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -491.070521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.070521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.075863 (E_RNA) where: Base-Base interactions energy: -352.871 where: short stacking energy: -131.308 Base-Backbone interact. energy: -0.700 local terms energy: -139.505341 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -462.681937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.681937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.995644 (E_RNA) where: Base-Base interactions energy: -350.404 where: short stacking energy: -135.801 Base-Backbone interact. energy: 2.867 local terms energy: -118.459140 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -34.894 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: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -604.735906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971556 (E_RNA) where: Base-Base interactions energy: -437.308 where: short stacking energy: -171.309 Base-Backbone interact. energy: -0.003 local terms energy: -167.659877 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -607.561496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.561496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.680008 (E_RNA) where: Base-Base interactions energy: -440.807 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.281 local terms energy: -166.592558 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -578.526844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.526844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.774619 (E_RNA) where: Base-Base interactions energy: -425.932 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.000 local terms energy: -154.480373 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -579.061047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.061047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.208126 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.005 local terms energy: -151.872869 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.147 (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: 142 Temperature: 1.100000 Total energy: -578.685214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.685214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.877255 (E_RNA) where: Base-Base interactions energy: -424.939 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.156 local terms energy: -154.990040 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -578.292838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.292838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.759336 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.002 local terms energy: -147.469695 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -556.030020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.030020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.288750 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.021 local terms energy: -133.792202 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -500.486341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.486341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.351752 (E_RNA) where: Base-Base interactions energy: -365.863 where: short stacking energy: -139.680 Base-Backbone interact. energy: -0.310 local terms energy: -138.179066 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 3.865 (S_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: -526.080932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.080932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.718480 (E_RNA) where: Base-Base interactions energy: -386.364 where: short stacking energy: -143.787 Base-Backbone interact. energy: 0.206 local terms energy: -140.559658 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -492.947032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.947032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.527488 (E_RNA) where: Base-Base interactions energy: -365.922 where: short stacking energy: -131.613 Base-Backbone interact. energy: 0.990 local terms energy: -129.595364 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -38.514 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: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -605.797508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.797508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.079826 (E_RNA) where: Base-Base interactions energy: -433.586 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.160 local terms energy: -172.333850 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -598.464296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.464296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.499512 (E_RNA) where: Base-Base interactions energy: -438.438 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.014 local terms energy: -160.047504 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -48.277 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: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -590.643057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.643057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.212230 (E_RNA) where: Base-Base interactions energy: -431.745 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.000 local terms energy: -159.466641 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -48.030 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: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -583.742427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.742427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797688 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.002 local terms energy: -152.095950 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -575.742295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.742295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.012350 (E_RNA) where: Base-Base interactions energy: -422.527 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.001 local terms energy: -153.851839 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.270 (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: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -556.275707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.275707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.528973 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -150.724 Base-Backbone interact. energy: -0.236 local terms energy: -152.688990 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -557.153433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.153433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.840087 (E_RNA) where: Base-Base interactions energy: -417.468 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.042 local terms energy: -140.329905 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -49.292 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: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -488.315826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.315826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.250710 (E_RNA) where: Base-Base interactions energy: -368.782 where: short stacking energy: -138.146 Base-Backbone interact. energy: -0.891 local terms energy: -124.578125 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -511.654705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.654705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.459715 (E_RNA) where: Base-Base interactions energy: -388.016 where: short stacking energy: -141.207 Base-Backbone interact. energy: 0.933 local terms energy: -125.377254 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -38.724 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -478.896679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.896679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.342219 (E_RNA) where: Base-Base interactions energy: -358.288 where: short stacking energy: -132.587 Base-Backbone interact. energy: -0.063 local terms energy: -124.991146 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -612.697802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.697802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.015868 (E_RNA) where: Base-Base interactions energy: -443.844 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.000 local terms energy: -169.171104 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -595.016641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.016641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.284183 (E_RNA) where: Base-Base interactions energy: -431.360 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.000 local terms energy: -163.923530 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -593.407341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.711552 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.007 local terms energy: -162.602647 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -587.468682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.468682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.586241 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.128 local terms energy: -153.541135 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -48.712 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -574.274317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.274317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.611971 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.002 local terms energy: -156.526444 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -570.337815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.337815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.607115 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.001 local terms energy: -145.274086 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.447 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -550.829089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.829089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.293865 (E_RNA) where: Base-Base interactions energy: -409.691 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.003 local terms energy: -141.599984 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -497.041320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.041320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.484762 (E_RNA) where: Base-Base interactions energy: -364.881 where: short stacking energy: -132.852 Base-Backbone interact. energy: -0.260 local terms energy: -133.343637 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -520.679992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.679992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.603809 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -141.750 Base-Backbone interact. energy: -1.133 local terms energy: -132.007335 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -493.573251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.573251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.745069 (E_RNA) where: Base-Base interactions energy: -365.574 where: short stacking energy: -135.612 Base-Backbone interact. energy: 1.008 local terms energy: -130.178998 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -614.683297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.683297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.144037 (E_RNA) where: Base-Base interactions energy: -447.725 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.000 local terms energy: -167.419144 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -608.722862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.722862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.950546 (E_RNA) where: Base-Base interactions energy: -440.957 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.040 local terms energy: -167.952764 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -595.119831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.119831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491186 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.001 local terms energy: -157.631565 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -49.346 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: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -583.576505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.576505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.065581 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.000 local terms energy: -157.033543 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -573.612310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.902795 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.299 local terms energy: -143.533512 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -557.030052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699573 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.049 local terms energy: -146.758554 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -44.623 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: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -574.134601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.580790 (E_RNA) where: Base-Base interactions energy: -421.531 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.002 local terms energy: -153.048372 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -523.409110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.409110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.719519 (E_RNA) where: Base-Base interactions energy: -391.760 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.127 local terms energy: -132.831874 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -485.851806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.851806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.264536 (E_RNA) where: Base-Base interactions energy: -363.218 where: short stacking energy: -139.425 Base-Backbone interact. energy: -0.539 local terms energy: -127.507458 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 5.413 (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: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -479.453709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.453709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.601450 (E_RNA) where: Base-Base interactions energy: -364.008 where: short stacking energy: -132.924 Base-Backbone interact. energy: 1.515 local terms energy: -118.107833 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -609.729589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.729589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.914564 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.001 local terms energy: -170.999404 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -51.596 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: 146 Temperature: 0.950000 Total energy: -598.715258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.715258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950397 (E_RNA) where: Base-Base interactions energy: -434.418 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.001 local terms energy: -164.531649 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.114 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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -602.193148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.320854 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.004 local terms energy: -163.299965 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -585.826779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947049 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.001 local terms energy: -160.778119 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -572.207039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.207039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.427201 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.003 local terms energy: -148.339612 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -50.063 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -550.232086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.232086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.393290 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.004 local terms energy: -136.150002 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -564.184250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.184250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.321798 (E_RNA) where: Base-Base interactions energy: -421.358 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.001 local terms energy: -142.963028 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -527.346758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.346758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.727865 (E_RNA) where: Base-Base interactions energy: -403.644 where: short stacking energy: -147.076 Base-Backbone interact. energy: 0.204 local terms energy: -125.866567 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -488.698274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.698274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.670207 (E_RNA) where: Base-Base interactions energy: -354.156 where: short stacking energy: -128.095 Base-Backbone interact. energy: -0.465 local terms energy: -138.432105 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -477.493427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.493427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.979484 (E_RNA) where: Base-Base interactions energy: -349.774 where: short stacking energy: -128.538 Base-Backbone interact. energy: 0.825 local terms energy: -130.030801 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -621.717516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.717516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.814117 (E_RNA) where: Base-Base interactions energy: -451.439 where: short stacking energy: -176.944 Base-Backbone interact. energy: -0.000 local terms energy: -170.374271 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -50.318 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: 147 Temperature: 0.950000 Total energy: -603.075049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.075049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.286377 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.003 local terms energy: -167.470424 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -600.533735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.533735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.864649 (E_RNA) where: Base-Base interactions energy: -443.119 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.001 local terms energy: -157.744734 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -592.257057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.257057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.312918 (E_RNA) where: Base-Base interactions energy: -432.740 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.124 local terms energy: -159.641668 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -572.757738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.888144 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.001 local terms energy: -146.125896 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -47.744 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: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -571.089898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.089898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.265871 (E_RNA) where: Base-Base interactions energy: -421.390 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.005 local terms energy: -149.870677 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -565.745203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.745203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.186265 (E_RNA) where: Base-Base interactions energy: -420.202 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.002 local terms energy: -145.981995 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -511.648652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.648652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.356547 (E_RNA) where: Base-Base interactions energy: -379.663 where: short stacking energy: -144.418 Base-Backbone interact. energy: 0.361 local terms energy: -134.054891 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -490.200637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.200637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.178780 (E_RNA) where: Base-Base interactions energy: -364.683 where: short stacking energy: -129.994 Base-Backbone interact. energy: 1.387 local terms energy: -128.461003 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -473.830780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.830780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.641602 (E_RNA) where: Base-Base interactions energy: -352.187 where: short stacking energy: -134.713 Base-Backbone interact. energy: -0.254 local terms energy: -123.199986 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -611.862409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.862409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.908331 (E_RNA) where: Base-Base interactions energy: -439.488 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.000 local terms energy: -172.420333 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -52.608 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: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -601.960728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.960728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.480673 (E_RNA) where: Base-Base interactions energy: -441.733 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.280 local terms energy: -162.316048 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -600.008852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.008852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.074821 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.004 local terms energy: -160.894637 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -584.975524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.139207 (E_RNA) where: Base-Base interactions energy: -432.486 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.001 local terms energy: -152.652628 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -49.529 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: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -584.441111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.441111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.594527 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.005 local terms energy: -148.837200 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -51.149 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: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -567.219032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459958 (E_RNA) where: Base-Base interactions energy: -416.345 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.008 local terms energy: -151.107134 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -522.386476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.386476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.099088 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -146.822 Base-Backbone interact. energy: 1.431 local terms energy: -140.884077 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -39.121 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: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -564.535543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.535543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.536148 (E_RNA) where: Base-Base interactions energy: -409.771 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.000 local terms energy: -155.764928 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -49.721 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: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -494.342162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.342162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.184277 (E_RNA) where: Base-Base interactions energy: -364.205 where: short stacking energy: -137.175 Base-Backbone interact. energy: 0.400 local terms energy: -134.379372 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -481.192494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.192494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.137542 (E_RNA) where: Base-Base interactions energy: -363.965 where: short stacking energy: -133.478 Base-Backbone interact. energy: -0.180 local terms energy: -118.993420 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -615.286300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.286300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.426577 (E_RNA) where: Base-Base interactions energy: -450.057 where: short stacking energy: -173.972 Base-Backbone interact. energy: -0.001 local terms energy: -165.368865 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -52.295 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -598.825102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.825102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.029020 (E_RNA) where: Base-Base interactions energy: -435.256 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.122 local terms energy: -163.650822 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -49.821 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: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -589.155598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.155598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.329213 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.050 local terms energy: -153.509878 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -588.138297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.138297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.358636 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.001 local terms energy: -160.494234 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -51.242 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: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -580.136025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.136025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.388235 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.002 local terms energy: -149.495020 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -577.173981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.173981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.403120 (E_RNA) where: Base-Base interactions energy: -433.646 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.001 local terms energy: -143.755804 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -533.682215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.682215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.439684 (E_RNA) where: Base-Base interactions energy: -390.860 where: short stacking energy: -143.152 Base-Backbone interact. energy: 3.922 local terms energy: -147.501721 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -40.647 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: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -556.873205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.873205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.156801 (E_RNA) where: Base-Base interactions energy: -405.814 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.212 local terms energy: -151.131330 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -46.583 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: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -477.817312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.817312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.054654 (E_RNA) where: Base-Base interactions energy: -358.501 where: short stacking energy: -132.795 Base-Backbone interact. energy: 0.072 local terms energy: -120.625876 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -479.731256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.731256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.333626 (E_RNA) where: Base-Base interactions energy: -360.045 where: short stacking energy: -128.519 Base-Backbone interact. energy: -0.867 local terms energy: -119.422034 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -39.444 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: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -604.400820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.400820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076645 (E_RNA) where: Base-Base interactions energy: -436.176 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.009 local terms energy: -168.891562 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -49.315 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -599.596880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.596880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693664 (E_RNA) where: Base-Base interactions energy: -439.687 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.004 local terms energy: -160.003329 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -590.195914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.195914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.258180 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.001 local terms energy: -166.279588 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.552 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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -582.791298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.791298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975489 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.002 local terms energy: -156.586584 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -579.311029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.311029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.587896 (E_RNA) where: Base-Base interactions energy: -425.123 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.002 local terms energy: -154.463442 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -48.529 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -568.854102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.854102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.390794 (E_RNA) where: Base-Base interactions energy: -417.915 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.001 local terms energy: -151.475698 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -561.968292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.968292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.234236 (E_RNA) where: Base-Base interactions energy: -419.549 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.002 local terms energy: -142.683161 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -532.271552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.271552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.636909 (E_RNA) where: Base-Base interactions energy: -399.676 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.775 local terms energy: -132.186534 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -484.967734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.967734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.959437 (E_RNA) where: Base-Base interactions energy: -366.442 where: short stacking energy: -137.912 Base-Backbone interact. energy: -1.575 local terms energy: -119.941502 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -479.307996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.307996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.820329 (E_RNA) where: Base-Base interactions energy: -359.944 where: short stacking energy: -130.036 Base-Backbone interact. energy: 0.477 local terms energy: -120.353786 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -608.473025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.473025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.558018 (E_RNA) where: Base-Base interactions energy: -442.192 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.001 local terms energy: -166.365082 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -51.855 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: 151 Temperature: 0.950000 Total energy: -601.410459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.410459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.548265 (E_RNA) where: Base-Base interactions energy: -433.772 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.001 local terms energy: -168.036357 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -595.513513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.513513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.879698 (E_RNA) where: Base-Base interactions energy: -436.289 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.001 local terms energy: -159.589629 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -52.821 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -580.302450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.302450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.371595 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.004 local terms energy: -154.774653 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -584.804400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.804400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.358743 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.003 local terms energy: -155.430182 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -52.367 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -568.834369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.834369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.390772 (E_RNA) where: Base-Base interactions energy: -414.587 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.001 local terms energy: -154.802419 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.313 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: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -561.058191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.058191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.630351 (E_RNA) where: Base-Base interactions energy: -408.097 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.042 local terms energy: -153.491567 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -528.759685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.759685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.372638 (E_RNA) where: Base-Base interactions energy: -392.841 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.226 local terms energy: -136.305177 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -478.131845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.131845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.226076 (E_RNA) where: Base-Base interactions energy: -352.292 where: short stacking energy: -131.453 Base-Backbone interact. energy: 0.166 local terms energy: -128.100009 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -511.762740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.762740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.481164 (E_RNA) where: Base-Base interactions energy: -369.594 where: short stacking energy: -132.891 Base-Backbone interact. energy: 0.540 local terms energy: -143.426879 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -609.179253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.179253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.281357 (E_RNA) where: Base-Base interactions energy: -444.437 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.004 local terms energy: -164.840900 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -51.692 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: 152 Temperature: 0.950000 Total energy: -599.497368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.497368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.509407 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.001 local terms energy: -159.840585 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -596.056864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.056864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.100978 (E_RNA) where: Base-Base interactions energy: -430.973 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.001 local terms energy: -165.661135 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -582.571835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.982056 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.001 local terms energy: -152.604769 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -584.606344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.606344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.921171 (E_RNA) where: Base-Base interactions energy: -425.277 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.000 local terms energy: -159.644165 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -576.419719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989078 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.003 local terms energy: -152.629873 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -559.994595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.994595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.359427 (E_RNA) where: Base-Base interactions energy: -409.761 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.002 local terms energy: -150.596639 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -525.314020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.314020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.908667 (E_RNA) where: Base-Base interactions energy: -386.590 where: short stacking energy: -139.246 Base-Backbone interact. energy: 0.631 local terms energy: -139.949893 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -38.995 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: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -493.621800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.621800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.915107 (E_RNA) where: Base-Base interactions energy: -366.993 where: short stacking energy: -131.263 Base-Backbone interact. energy: 4.585 local terms energy: -132.507658 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -479.235399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.235399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.047788 (E_RNA) where: Base-Base interactions energy: -359.574 where: short stacking energy: -130.188 Base-Backbone interact. energy: -0.351 local terms energy: -122.123032 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -608.778214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.778214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.091240 (E_RNA) where: Base-Base interactions energy: -438.358 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.213 local terms energy: -170.520618 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -610.391086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.650417 (E_RNA) where: Base-Base interactions energy: -438.715 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.044 local terms energy: -171.890999 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -51.577 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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -594.079466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.079466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198370 (E_RNA) where: Base-Base interactions energy: -434.568 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.119 local terms energy: -159.511439 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.614 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -590.491995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.613061 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.001 local terms energy: -152.483805 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.372 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: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -581.393571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.393571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.805936 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.001 local terms energy: -150.261275 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -571.085859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.085859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249291 (E_RNA) where: Base-Base interactions energy: -422.915 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.001 local terms energy: -148.332629 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -552.261654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.261654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.699109 (E_RNA) where: Base-Base interactions energy: -414.801 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.001 local terms energy: -137.897204 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -49.343 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: 153 Temperature: 1.250000 Total energy: -513.273376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.273376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.086218 (E_RNA) where: Base-Base interactions energy: -382.965 where: short stacking energy: -147.053 Base-Backbone interact. energy: 2.494 local terms energy: -133.614979 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -496.365021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.365021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.989948 (E_RNA) where: Base-Base interactions energy: -368.686 where: short stacking energy: -138.494 Base-Backbone interact. energy: -0.002 local terms energy: -128.301977 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -473.952177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.952177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.404192 (E_RNA) where: Base-Base interactions energy: -353.503 where: short stacking energy: -129.347 Base-Backbone interact. energy: 0.349 local terms energy: -125.249648 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 4.452 (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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -612.672034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.672034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.738917 (E_RNA) where: Base-Base interactions energy: -448.753 where: short stacking energy: -175.866 Base-Backbone interact. energy: -0.001 local terms energy: -163.985184 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.669 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: 154 Temperature: 0.950000 Total energy: -601.107948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.107948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.360969 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.001 local terms energy: -161.716851 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -50.638 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: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -599.252764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542457 (E_RNA) where: Base-Base interactions energy: -438.416 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.280 local terms energy: -160.846084 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -590.465453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.465453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.831139 (E_RNA) where: Base-Base interactions energy: -425.928 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.004 local terms energy: -164.899530 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -562.083443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.083443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.540260 (E_RNA) where: Base-Base interactions energy: -408.382 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.001 local terms energy: -154.157349 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -45.983 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -570.992759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.992759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.458655 (E_RNA) where: Base-Base interactions energy: -412.823 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.001 local terms energy: -158.634558 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -553.471188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.471188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.745282 (E_RNA) where: Base-Base interactions energy: -408.201 where: short stacking energy: -153.220 Base-Backbone interact. energy: 0.772 local terms energy: -146.315560 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -42.891 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: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -509.796079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.796079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.320958 (E_RNA) where: Base-Base interactions energy: -378.743 where: short stacking energy: -138.966 Base-Backbone interact. energy: 0.245 local terms energy: -131.823829 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -506.225182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.225182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.160962 (E_RNA) where: Base-Base interactions energy: -379.148 where: short stacking energy: -138.205 Base-Backbone interact. energy: 1.394 local terms energy: -129.407311 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -488.973223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.973223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.589112 (E_RNA) where: Base-Base interactions energy: -373.742 where: short stacking energy: -141.076 Base-Backbone interact. energy: 2.287 local terms energy: -122.134871 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 4.616 (S_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: 155 Temperature: 0.900000 Total energy: -613.082090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.082090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.231501 (E_RNA) where: Base-Base interactions energy: -447.271 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.041 local terms energy: -166.228172 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -599.325494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.325494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.825464 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.001 local terms energy: -165.087441 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -587.177116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.177116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550444 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.015 local terms energy: -154.650388 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.196 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: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -581.425912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.425912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906687 (E_RNA) where: Base-Base interactions energy: -424.381 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.126 local terms energy: -157.399749 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.533 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: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -573.720254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.720254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955508 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.001 local terms energy: -150.505915 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -574.167515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.167515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.745419 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.015 local terms energy: -154.326507 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -569.575678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.575678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.973573 (E_RNA) where: Base-Base interactions energy: -427.610 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.001 local terms energy: -142.363049 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -51.287 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: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -521.827246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.827246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.380006 (E_RNA) where: Base-Base interactions energy: -381.098 where: short stacking energy: -140.830 Base-Backbone interact. energy: 2.321 local terms energy: -143.602547 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -41.926 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: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -476.322084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.322084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.517155 (E_RNA) where: Base-Base interactions energy: -343.420 where: short stacking energy: -118.615 Base-Backbone interact. energy: 0.024 local terms energy: -134.120765 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -482.457887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.457887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.077213 (E_RNA) where: Base-Base interactions energy: -370.940 where: short stacking energy: -137.331 Base-Backbone interact. energy: -0.050 local terms energy: -112.087501 where: bonds (distance) C4'-P energy: -8.400 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -597.892621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.892621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.995577 (E_RNA) where: Base-Base interactions energy: -434.110 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.001 local terms energy: -163.884622 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -47.772 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: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -596.625447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.653188 (E_RNA) where: Base-Base interactions energy: -433.398 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.337 local terms energy: -163.156537 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -594.423390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.423390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.493378 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.000 local terms energy: -162.361045 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -588.376960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.376960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.467636 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.001 local terms energy: -154.977354 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.031 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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -589.982829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.982829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.022388 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.001 local terms energy: -154.851562 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.899 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -558.931013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.931013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.266223 (E_RNA) where: Base-Base interactions energy: -407.891 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.224 local terms energy: -151.151974 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -563.083210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.083210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.507567 (E_RNA) where: Base-Base interactions energy: -423.672 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.083 local terms energy: -139.752583 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -49.236 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: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -503.103884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.103884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.858866 (E_RNA) where: Base-Base interactions energy: -384.614 where: short stacking energy: -145.640 Base-Backbone interact. energy: 3.796 local terms energy: -123.041621 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -36.556 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: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -501.818478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.818478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.584676 (E_RNA) where: Base-Base interactions energy: -371.513 where: short stacking energy: -137.979 Base-Backbone interact. energy: 0.367 local terms energy: -131.439422 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -479.038069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.038069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.375309 (E_RNA) where: Base-Base interactions energy: -353.685 where: short stacking energy: -134.457 Base-Backbone interact. energy: -1.526 local terms energy: -133.164247 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 9.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -608.226479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.226479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.403895 (E_RNA) where: Base-Base interactions energy: -446.234 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.050 local terms energy: -162.120137 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -597.280928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.280928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.463427 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.329 local terms energy: -163.710219 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -590.208791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.208791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612205 (E_RNA) where: Base-Base interactions energy: -427.391 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.082 local terms energy: -163.139492 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.158 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -591.153538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.153538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475163 (E_RNA) where: Base-Base interactions energy: -421.989 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.174 local terms energy: -169.312163 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -575.279760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.279760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477773 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.001 local terms energy: -144.902533 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -579.457599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.457599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.228774 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.157 local terms energy: -147.905919 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -552.601317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.601317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.741464 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -148.092 Base-Backbone interact. energy: 2.177 local terms energy: -153.364133 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -44.614 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: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -512.546826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.546826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.395627 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -146.356 Base-Backbone interact. energy: 0.016 local terms energy: -134.641862 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -490.172284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.172284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.789485 (E_RNA) where: Base-Base interactions energy: -381.272 where: short stacking energy: -140.101 Base-Backbone interact. energy: 1.196 local terms energy: -110.713575 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -34.809 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: 157 Temperature: 1.350000 Total energy: -484.216906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.216906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.668823 (E_RNA) where: Base-Base interactions energy: -358.454 where: short stacking energy: -134.874 Base-Backbone interact. energy: -0.025 local terms energy: -134.189722 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -610.620472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.620472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.688595 (E_RNA) where: Base-Base interactions energy: -446.032 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.001 local terms energy: -164.656236 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -589.612337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.789562 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.001 local terms energy: -157.848680 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -593.420654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.420654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.097536 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.002 local terms energy: -161.066850 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -574.485202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.653179 (E_RNA) where: Base-Base interactions energy: -428.790 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.000 local terms energy: -147.899286 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -584.822490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.822490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.279686 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.001 local terms energy: -162.543583 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.605 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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -568.349352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.349352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.553303 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.021 local terms energy: -146.164223 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -554.285125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.285125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.733340 (E_RNA) where: Base-Base interactions energy: -412.116 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.005 local terms energy: -142.612119 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -501.158243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.158243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.140428 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.379 local terms energy: -131.756383 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -510.251769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.251769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.074139 (E_RNA) where: Base-Base interactions energy: -379.271 where: short stacking energy: -142.174 Base-Backbone interact. energy: -0.046 local terms energy: -131.757920 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -467.678953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.678953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.009842 (E_RNA) where: Base-Base interactions energy: -359.471 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.343 local terms energy: -109.196053 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -617.735476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.735476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.899455 (E_RNA) where: Base-Base interactions energy: -443.071 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.001 local terms energy: -174.828057 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -607.856113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.856113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.020808 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.239 local terms energy: -172.735082 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -50.585 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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -596.802751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.802751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072882 (E_RNA) where: Base-Base interactions energy: -436.213 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.122 local terms energy: -163.252039 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -594.436754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.538489 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.001 local terms energy: -160.620090 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -49.622 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: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -565.648759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.648759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.869091 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.015 local terms energy: -154.799667 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -579.401073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.401073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.722887 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.002 local terms energy: -142.945140 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -567.586960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.655700 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.019 local terms energy: -141.065693 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -48.866 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: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -534.006519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.006519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.672555 (E_RNA) where: Base-Base interactions energy: -391.319 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.005 local terms energy: -143.348846 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -45.477 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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -500.205364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.205364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.643617 (E_RNA) where: Base-Base interactions energy: -369.399 where: short stacking energy: -143.359 Base-Backbone interact. energy: -1.026 local terms energy: -132.218504 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -466.133858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.133858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.151770 (E_RNA) where: Base-Base interactions energy: -359.502 where: short stacking energy: -132.764 Base-Backbone interact. energy: 0.691 local terms energy: -109.340274 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -611.287255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.287255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.444937 (E_RNA) where: Base-Base interactions energy: -437.058 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.001 local terms energy: -174.385996 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -600.870938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.870938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.232250 (E_RNA) where: Base-Base interactions energy: -443.872 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.041 local terms energy: -157.319225 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -588.524502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.524502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076925 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.044 local terms energy: -158.394860 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -591.106402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.106402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.562642 (E_RNA) where: Base-Base interactions energy: -430.916 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.156 local terms energy: -160.491023 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -51.494 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -583.215701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.215701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.696295 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.001 local terms energy: -155.913736 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -571.459180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.459180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.859592 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.001 local terms energy: -147.168477 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -565.264190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.264190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.697036 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.003 local terms energy: -152.307177 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -46.750 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: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -564.683399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.683399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.215833 (E_RNA) where: Base-Base interactions energy: -410.932 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.003 local terms energy: -154.281231 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -49.236 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: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -496.528693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.528693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.298934 (E_RNA) where: Base-Base interactions energy: -375.839 where: short stacking energy: -142.339 Base-Backbone interact. energy: 1.046 local terms energy: -123.505903 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -475.173251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.173251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.825326 (E_RNA) where: Base-Base interactions energy: -352.664 where: short stacking energy: -134.617 Base-Backbone interact. energy: 1.247 local terms energy: -126.407793 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -606.655189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.655189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.707753 (E_RNA) where: Base-Base interactions energy: -445.009 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.001 local terms energy: -161.697515 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -52.719 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -595.044946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.044946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.157392 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.383 local terms energy: -161.619026 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -587.064852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.064852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.173569 (E_RNA) where: Base-Base interactions energy: -425.660 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.001 local terms energy: -161.512541 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -51.326 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -580.254756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.254756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.396713 (E_RNA) where: Base-Base interactions energy: -422.711 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.017 local terms energy: -157.668098 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -577.090513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.090513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.352934 (E_RNA) where: Base-Base interactions energy: -417.205 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.002 local terms energy: -160.987344 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -567.859949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.859949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.150638 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.001 local terms energy: -147.849959 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -567.622966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.622966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.949690 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.006 local terms energy: -156.951069 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.008 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: 161 Temperature: 1.250000 Total energy: -554.557413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.557413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.719483 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.002 local terms energy: -140.346913 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -495.062690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.062690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.637020 (E_RNA) where: Base-Base interactions energy: -373.737 where: short stacking energy: -133.951 Base-Backbone interact. energy: 1.287 local terms energy: -126.187558 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 3.574 (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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -478.313747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.313747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.307462 (E_RNA) where: Base-Base interactions energy: -372.374 where: short stacking energy: -141.592 Base-Backbone interact. energy: 0.706 local terms energy: -108.639415 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -608.529086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.529086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.902683 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.000 local terms energy: -170.659962 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -610.517153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.517153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.605866 (E_RNA) where: Base-Base interactions energy: -443.836 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.001 local terms energy: -166.858678 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -590.656692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.656692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.076477 (E_RNA) where: Base-Base interactions energy: -437.360 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.001 local terms energy: -153.715863 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -49.074 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: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -576.607970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.607970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.118136 (E_RNA) where: Base-Base interactions energy: -417.969 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.002 local terms energy: -159.146968 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.436 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: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -577.144836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.144836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.445380 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.002 local terms energy: -149.502829 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -558.116493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.116493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.503851 (E_RNA) where: Base-Base interactions energy: -414.304 where: short stacking energy: -158.950 Base-Backbone interact. energy: 0.305 local terms energy: -144.504361 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -574.074988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.074988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.583032 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.001 local terms energy: -151.193860 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -554.690808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.690808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.895309 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.002 local terms energy: -140.490966 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -50.027 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: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -510.169340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.169340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.853948 (E_RNA) where: Base-Base interactions energy: -375.563 where: short stacking energy: -135.060 Base-Backbone interact. energy: 0.024 local terms energy: -137.314745 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -467.239061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.239061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.449969 (E_RNA) where: Base-Base interactions energy: -344.536 where: short stacking energy: -123.808 Base-Backbone interact. energy: -0.550 local terms energy: -126.363358 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -614.006627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.006627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.312758 (E_RNA) where: Base-Base interactions energy: -451.330 where: short stacking energy: -173.656 Base-Backbone interact. energy: -0.041 local terms energy: -162.941757 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -51.675 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: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -589.231751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.231751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.510268 (E_RNA) where: Base-Base interactions energy: -440.663 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.001 local terms energy: -148.846024 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.809 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: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -596.064613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192384 (E_RNA) where: Base-Base interactions energy: -438.342 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.004 local terms energy: -157.846778 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -49.411 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: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -582.970466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.970466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.228932 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.003 local terms energy: -155.050266 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -580.565672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.565672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.703341 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.002 local terms energy: -151.107908 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -48.725 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: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -564.744602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.744602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.900675 (E_RNA) where: Base-Base interactions energy: -426.046 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.016 local terms energy: -138.838362 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -563.590642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.590642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.745637 (E_RNA) where: Base-Base interactions energy: -410.343 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.004 local terms energy: -153.398217 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -506.820238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.820238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.528765 (E_RNA) where: Base-Base interactions energy: -373.690 where: short stacking energy: -133.520 Base-Backbone interact. energy: 3.675 local terms energy: -138.433248 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -545.965686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.965686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.744597 (E_RNA) where: Base-Base interactions energy: -395.661 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.002 local terms energy: -151.081131 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -462.752943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.752943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.931739 (E_RNA) where: Base-Base interactions energy: -350.733 where: short stacking energy: -129.256 Base-Backbone interact. energy: -0.279 local terms energy: -115.919165 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -605.848429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.848429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.174672 (E_RNA) where: Base-Base interactions energy: -444.004 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.002 local terms energy: -162.168602 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -51.378 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: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -607.647632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.647632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.088667 (E_RNA) where: Base-Base interactions energy: -443.123 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.002 local terms energy: -164.964384 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -50.184 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: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -591.462540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.462540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.825383 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.001 local terms energy: -159.475316 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -592.172244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.172244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479046 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.174 local terms energy: -157.264641 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -573.161995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.161995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.350804 (E_RNA) where: Base-Base interactions energy: -422.497 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.138 local terms energy: -152.072976 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -562.139157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.139157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357926 (E_RNA) where: Base-Base interactions energy: -419.112 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.001 local terms energy: -143.245249 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -512.539829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.539829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.161739 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -133.141 Base-Backbone interact. energy: 0.841 local terms energy: -138.298684 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -561.873326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.873326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.693764 (E_RNA) where: Base-Base interactions energy: -414.423 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.575 local terms energy: -147.945673 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -553.355117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.355117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.700424 (E_RNA) where: Base-Base interactions energy: -405.053 where: short stacking energy: -154.631 Base-Backbone interact. energy: 1.340 local terms energy: -149.987501 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -455.042747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.042747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.065916 (E_RNA) where: Base-Base interactions energy: -333.664 where: short stacking energy: -121.722 Base-Backbone interact. energy: -0.054 local terms energy: -123.347892 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -610.171874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.171874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.569424 (E_RNA) where: Base-Base interactions energy: -442.909 where: short stacking energy: -174.331 Base-Backbone interact. energy: -0.001 local terms energy: -167.659734 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -590.198817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.198817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304958 (E_RNA) where: Base-Base interactions energy: -431.337 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.001 local terms energy: -158.967551 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -47.843 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: 165 Temperature: 1.000000 Total energy: -586.811738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.894841 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.001 local terms energy: -149.240622 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -583.069814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.069814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.249035 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.036 local terms energy: -151.600383 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -51.520 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: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -573.561272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.561272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.079354 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.001 local terms energy: -153.890564 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -572.213380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.213380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807630 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.001 local terms energy: -140.985021 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -47.440 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: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -516.673111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.673111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.476045 (E_RNA) where: Base-Base interactions energy: -387.321 where: short stacking energy: -141.907 Base-Backbone interact. energy: -0.489 local terms energy: -129.665989 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -40.466 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -558.656845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.656845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.933535 (E_RNA) where: Base-Base interactions energy: -417.184 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.061 local terms energy: -141.688635 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -546.284668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.284668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.011331 (E_RNA) where: Base-Base interactions energy: -406.052 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.167 local terms energy: -140.989045 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -437.375287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.375287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.623648 (E_RNA) where: Base-Base interactions energy: -319.507 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.577 local terms energy: -124.539623 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -602.410822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.410822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.730781 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.001 local terms energy: -161.704155 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -597.674712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.674712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.827172 (E_RNA) where: Base-Base interactions energy: -438.885 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.001 local terms energy: -158.941165 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -50.618 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -593.688234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.688234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.891928 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.001 local terms energy: -154.946155 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -48.821 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -598.624975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.624975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.872272 (E_RNA) where: Base-Base interactions energy: -434.466 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.001 local terms energy: -164.404426 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -579.575491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.575491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.221517 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.001 local terms energy: -157.525109 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -49.573 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: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -564.115090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.115090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801497 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -153.668 Base-Backbone interact. energy: 0.160 local terms energy: -151.422632 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -559.309745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.309745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.943490 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.046 local terms energy: -151.389536 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -503.651026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.651026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.779765 (E_RNA) where: Base-Base interactions energy: -375.249 where: short stacking energy: -138.755 Base-Backbone interact. energy: 0.650 local terms energy: -130.179822 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -545.617595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.617595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.952116 (E_RNA) where: Base-Base interactions energy: -408.279 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.024 local terms energy: -138.445077 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -428.932420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.932420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.706096 (E_RNA) where: Base-Base interactions energy: -313.973 where: short stacking energy: -112.804 Base-Backbone interact. energy: -0.566 local terms energy: -119.166925 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -602.690591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.690591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.250724 (E_RNA) where: Base-Base interactions energy: -438.192 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.283 local terms energy: -164.775245 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.429 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: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -605.785496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.785496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.818460 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -167.674 Base-Backbone interact. energy: 0.226 local terms energy: -164.257395 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -50.779 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -599.319732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.674024 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.280 local terms energy: -164.320241 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -596.727393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.727393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.888867 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.452 local terms energy: -162.436482 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -577.543946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.543946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832322 (E_RNA) where: Base-Base interactions energy: -422.303 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.054 local terms energy: -155.475923 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -566.361940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.361940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.066511 (E_RNA) where: Base-Base interactions energy: -419.390 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.001 local terms energy: -147.675679 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -46.294 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: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -572.882534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.882534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.423140 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.005 local terms energy: -140.945500 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -49.653 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: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -555.268457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.268457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.677461 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.038 local terms energy: -141.656471 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -507.497576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.497576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.430377 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -139.632 Base-Backbone interact. energy: 2.883 local terms energy: -124.717559 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -454.096442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.096442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.359811 (E_RNA) where: Base-Base interactions energy: -329.907 where: short stacking energy: -124.902 Base-Backbone interact. energy: 0.131 local terms energy: -126.583349 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -599.642930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.642930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201520 (E_RNA) where: Base-Base interactions energy: -434.532 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.001 local terms energy: -165.725137 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -596.741571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.741571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.779708 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.002 local terms energy: -159.601593 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -589.697548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.697548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041787 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.006 local terms energy: -154.941628 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -582.434158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.434158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.805315 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.002 local terms energy: -156.905451 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -577.157881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.157881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.354249 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.156 local terms energy: -156.143809 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -575.680554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.680554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.182140 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.044 local terms energy: -155.724243 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -49.981 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: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -569.491775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.491775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.772204 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.002 local terms energy: -147.269965 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -559.570787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.570787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.042147 (E_RNA) where: Base-Base interactions energy: -413.017 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.001 local terms energy: -147.658084 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -489.135922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.135922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.669624 (E_RNA) where: Base-Base interactions energy: -364.636 where: short stacking energy: -131.802 Base-Backbone interact. energy: -0.064 local terms energy: -124.969710 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -489.693129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.693129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.764298 (E_RNA) where: Base-Base interactions energy: -381.104 where: short stacking energy: -135.948 Base-Backbone interact. energy: 7.420 local terms energy: -117.080004 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -599.225536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.225536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.525061 (E_RNA) where: Base-Base interactions energy: -437.941 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.002 local terms energy: -161.581957 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -601.683191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.683191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.866420 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.001 local terms energy: -162.284822 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -592.269311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.269311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.767044 (E_RNA) where: Base-Base interactions energy: -430.182 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.001 local terms energy: -162.583679 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -578.085337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.085337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.174909 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.006 local terms energy: -148.621125 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -567.169763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.169763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.231362 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.001 local terms energy: -151.822443 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.660 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: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -565.280375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.280375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.849397 (E_RNA) where: Base-Base interactions energy: -414.404 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.026 local terms energy: -151.892203 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -559.398602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.398602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.103531 (E_RNA) where: Base-Base interactions energy: -408.879 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.001 local terms energy: -151.223109 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -558.098426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.098426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.294556 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.002 local terms energy: -143.298907 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -488.626846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.626846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.651857 (E_RNA) where: Base-Base interactions energy: -360.830 where: short stacking energy: -140.217 Base-Backbone interact. energy: 0.650 local terms energy: -131.472000 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 3.025 (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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -480.871307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.871307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.499546 (E_RNA) where: Base-Base interactions energy: -358.751 where: short stacking energy: -131.910 Base-Backbone interact. energy: 1.707 local terms energy: -125.455712 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -605.757891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.757891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.948555 (E_RNA) where: Base-Base interactions energy: -445.243 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.001 local terms energy: -160.704545 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -604.026042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.026042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.341608 (E_RNA) where: Base-Base interactions energy: -438.940 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.001 local terms energy: -166.313672 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -582.893149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.893149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.209523 (E_RNA) where: Base-Base interactions energy: -423.475 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.281 local terms energy: -159.453509 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -583.399756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.598618 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.002 local terms energy: -154.685815 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -571.214647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.594246 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.003 local terms energy: -152.352516 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -49.433 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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -577.389368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.551835 (E_RNA) where: Base-Base interactions energy: -430.586 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.256 local terms energy: -146.945044 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -569.462849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.462849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.643216 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.007 local terms energy: -146.680366 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -565.707748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.707748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.893818 (E_RNA) where: Base-Base interactions energy: -421.971 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.002 local terms energy: -143.920600 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -520.427778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.427778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.156574 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -144.579 Base-Backbone interact. energy: 1.165 local terms energy: -132.199903 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -37.333 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: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -465.569112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.569112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.630510 (E_RNA) where: Base-Base interactions energy: -348.038 where: short stacking energy: -135.636 Base-Backbone interact. energy: 3.770 local terms energy: -124.362804 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -608.526197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.526197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.939165 (E_RNA) where: Base-Base interactions energy: -445.885 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.001 local terms energy: -163.053142 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.239 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: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -602.573145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.573145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.700750 (E_RNA) where: Base-Base interactions energy: -446.261 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.001 local terms energy: -156.438867 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.864 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: 171 Temperature: 1.000000 Total energy: -591.530087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.530087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.652920 (E_RNA) where: Base-Base interactions energy: -428.199 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.000 local terms energy: -163.453830 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -578.904558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.904558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.153037 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.002 local terms energy: -149.677970 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -589.366914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.366914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048848 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.000 local terms energy: -154.321735 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -560.941518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.941518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.279378 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.300 local terms energy: -142.016720 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -560.041321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.041321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.323100 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.002 local terms energy: -150.452314 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.565 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: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -554.644009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.644009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.071899 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -154.771 Base-Backbone interact. energy: -0.057 local terms energy: -150.383167 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -47.802 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: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -501.443510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.443510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.561608 (E_RNA) where: Base-Base interactions energy: -353.141 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.864 local terms energy: -148.556881 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -450.238316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.238316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.781637 (E_RNA) where: Base-Base interactions energy: -320.920 where: short stacking energy: -120.350 Base-Backbone interact. energy: 0.029 local terms energy: -138.890252 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 9.543 (S_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: 172 Temperature: 0.900000 Total energy: -600.815666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.815666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.976189 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.009 local terms energy: -163.335192 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.165 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -600.816973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.816973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.150384 (E_RNA) where: Base-Base interactions energy: -439.551 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.001 local terms energy: -161.597935 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -52.973 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: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -592.837171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.969370 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.041 local terms energy: -157.070627 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -578.011100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.011100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.216549 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.292 local terms energy: -154.616111 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -580.026187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.168282 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.242 local terms energy: -149.168052 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -576.796639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.007470 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.001 local terms energy: -151.200015 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -560.565954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.565954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.240314 (E_RNA) where: Base-Base interactions energy: -418.893 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.124 local terms energy: -142.222856 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -551.312647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.312647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.424126 (E_RNA) where: Base-Base interactions energy: -407.436 where: short stacking energy: -154.449 Base-Backbone interact. energy: 0.082 local terms energy: -144.343618 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -501.122305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.122305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.735537 (E_RNA) where: Base-Base interactions energy: -370.948 where: short stacking energy: -136.949 Base-Backbone interact. energy: 3.473 local terms energy: -134.260103 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -40.467 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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -449.778793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.778793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.287754 (E_RNA) where: Base-Base interactions energy: -339.223 where: short stacking energy: -128.557 Base-Backbone interact. energy: -0.039 local terms energy: -118.026133 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -608.211248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.211248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.350405 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.002 local terms energy: -171.425129 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -605.538312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.538312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.722921 (E_RNA) where: Base-Base interactions energy: -441.089 where: short stacking energy: -174.426 Base-Backbone interact. energy: -0.001 local terms energy: -164.632360 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.069 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -597.489861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.651970 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.163 local terms energy: -166.955483 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.772 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -580.874760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.874760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.156917 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.003 local terms energy: -152.883330 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -564.711704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.711704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.996340 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.020 local terms energy: -153.112397 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -48.313 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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -574.087821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.087821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.426776 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.007 local terms energy: -151.820894 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -565.825366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.825366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.190036 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.006 local terms energy: -149.774833 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -544.089022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.089022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.657947 (E_RNA) where: Base-Base interactions energy: -400.555 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.003 local terms energy: -144.100416 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -47.134 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: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -500.500806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.500806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.379485 (E_RNA) where: Base-Base interactions energy: -373.201 where: short stacking energy: -137.689 Base-Backbone interact. energy: 1.453 local terms energy: -129.631928 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -40.188 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: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -442.500690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.500690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.718736 (E_RNA) where: Base-Base interactions energy: -328.073 where: short stacking energy: -121.900 Base-Backbone interact. energy: -0.080 local terms energy: -117.566197 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -603.299269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.299269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.653940 (E_RNA) where: Base-Base interactions energy: -438.550 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.005 local terms energy: -165.098962 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -48.980 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: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -601.008356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.008356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.290357 (E_RNA) where: Base-Base interactions energy: -438.925 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.006 local terms energy: -162.359841 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -598.330660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.330660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.592454 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.003 local terms energy: -160.480394 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.485 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: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -586.065846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.065846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.330612 (E_RNA) where: Base-Base interactions energy: -436.035 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.004 local terms energy: -150.290960 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -582.403362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.403362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.677339 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.001 local terms energy: -163.740745 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -577.919069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.919069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.007595 (E_RNA) where: Base-Base interactions energy: -422.894 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.157 local terms energy: -154.956599 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -48.194 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: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -567.738634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.738634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.150137 (E_RNA) where: Base-Base interactions energy: -419.070 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.001 local terms energy: -149.079349 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -546.563071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.563071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.911354 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -155.318 Base-Backbone interact. energy: -0.001 local terms energy: -138.008549 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -512.261324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.261324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.597119 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -147.318 Base-Backbone interact. energy: 0.485 local terms energy: -134.824111 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -40.544 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: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -452.093520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.093520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.945097 (E_RNA) where: Base-Base interactions energy: -335.786 where: short stacking energy: -129.735 Base-Backbone interact. energy: -0.027 local terms energy: -124.132012 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -610.927388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.927388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.982507 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -172.260 Base-Backbone interact. energy: 0.032 local terms energy: -168.332217 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -50.456 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: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -599.701685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.701685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.151487 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.239 local terms energy: -162.930650 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -599.041103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.041103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.313559 (E_RNA) where: Base-Base interactions energy: -441.984 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.001 local terms energy: -157.328274 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -47.433 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: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -586.365124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.365124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.623070 (E_RNA) where: Base-Base interactions energy: -431.760 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.008 local terms energy: -154.855663 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.755 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -579.034135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.034135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.440282 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.001 local terms energy: -150.256411 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -573.423323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.423323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.519505 (E_RNA) where: Base-Base interactions energy: -418.166 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.033 local terms energy: -155.759996 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -558.774090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.774090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.487950 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.004 local terms energy: -143.100637 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -541.366411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.366411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.894872 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -144.289 Base-Backbone interact. energy: -0.012 local terms energy: -142.649936 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -48.570 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: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -507.488994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.488994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.538457 (E_RNA) where: Base-Base interactions energy: -382.995 where: short stacking energy: -140.176 Base-Backbone interact. energy: 0.349 local terms energy: -125.892734 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -451.673997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.673997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.312294 (E_RNA) where: Base-Base interactions energy: -334.998 where: short stacking energy: -129.419 Base-Backbone interact. energy: -0.010 local terms energy: -119.304640 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -612.894264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.894264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.214221 (E_RNA) where: Base-Base interactions energy: -447.332 where: short stacking energy: -174.949 Base-Backbone interact. energy: -0.000 local terms energy: -165.882110 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -611.560771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.560771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.641964 (E_RNA) where: Base-Base interactions energy: -445.423 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.001 local terms energy: -166.217972 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -52.405 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: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -593.016467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.130179 (E_RNA) where: Base-Base interactions energy: -429.454 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.003 local terms energy: -163.757349 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -593.560055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.933604 (E_RNA) where: Base-Base interactions energy: -425.856 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.005 local terms energy: -168.072874 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -577.515250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.515250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.588201 (E_RNA) where: Base-Base interactions energy: -441.163 where: short stacking energy: -174.760 Base-Backbone interact. energy: -0.002 local terms energy: -137.900588 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.073 (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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -567.206598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.206598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.406493 (E_RNA) where: Base-Base interactions energy: -417.778 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.002 local terms energy: -149.626690 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -570.838715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.838715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.379107 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.010 local terms energy: -150.405935 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -579.233312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.233312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.393020 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.004 local terms energy: -157.147315 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -515.444972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.444972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.689616 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.050 local terms energy: -132.006892 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -448.948834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.948834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.378397 (E_RNA) where: Base-Base interactions energy: -325.971 where: short stacking energy: -117.394 Base-Backbone interact. energy: -0.003 local terms energy: -130.404171 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -615.219251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.219251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.410373 (E_RNA) where: Base-Base interactions energy: -447.994 where: short stacking energy: -176.699 Base-Backbone interact. energy: -0.293 local terms energy: -167.123438 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -50.180 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: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -600.981139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.981139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.050868 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.003 local terms energy: -163.826449 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -589.229131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.229131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.639582 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.016 local terms energy: -157.472135 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -588.118252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.118252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328285 (E_RNA) where: Base-Base interactions energy: -433.895 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.043 local terms energy: -154.389992 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -49.384 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: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -573.759307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.759307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.054948 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.007 local terms energy: -148.636794 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -566.624772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.624772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.184197 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.001 local terms energy: -159.832508 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -571.355967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.355967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.963244 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.123 local terms energy: -149.626236 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -550.906368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.906368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.113197 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.267 local terms energy: -132.881860 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -48.491 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: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -507.533658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.533658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.273435 (E_RNA) where: Base-Base interactions energy: -377.136 where: short stacking energy: -139.374 Base-Backbone interact. energy: 6.889 local terms energy: -140.027224 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 2.740 (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: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -457.642007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.642007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.235322 (E_RNA) where: Base-Base interactions energy: -348.361 where: short stacking energy: -129.179 Base-Backbone interact. energy: -0.024 local terms energy: -116.850459 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -607.134381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.134381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.248636 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.001 local terms energy: -165.364799 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -607.196827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.196827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.395554 (E_RNA) where: Base-Base interactions energy: -447.942 where: short stacking energy: -174.154 Base-Backbone interact. energy: -0.239 local terms energy: -159.578833 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -589.448479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.448479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.795338 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.011 local terms energy: -156.773546 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.132 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -573.351138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.351138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.557209 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -153.746 Base-Backbone interact. energy: 0.017 local terms energy: -158.456486 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -580.617484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.617484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.915204 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.002 local terms energy: -147.026629 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -564.655240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.655240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.018383 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.005 local terms energy: -140.279213 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -567.461084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.461084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.768125 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -151.343 Base-Backbone interact. energy: -0.005 local terms energy: -151.568781 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -571.526163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.526163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.793052 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.002 local terms energy: -152.533548 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -471.471719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.471719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.324937 (E_RNA) where: Base-Base interactions energy: -342.466 where: short stacking energy: -121.489 Base-Backbone interact. energy: 1.360 local terms energy: -132.218824 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -493.912502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.912502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.345496 (E_RNA) where: Base-Base interactions energy: -372.329 where: short stacking energy: -138.028 Base-Backbone interact. energy: 5.203 local terms energy: -127.219053 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -39.103 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: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -611.866741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.866741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.994326 (E_RNA) where: Base-Base interactions energy: -447.074 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.243 local terms energy: -164.676459 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -49.580 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: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -601.850352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.850352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.102936 (E_RNA) where: Base-Base interactions energy: -442.258 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.003 local terms energy: -159.841812 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -587.797341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.278795 (E_RNA) where: Base-Base interactions energy: -430.747 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.005 local terms energy: -157.527308 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.264 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: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -581.747213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.747213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034490 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.003 local terms energy: -147.278901 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -581.899944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.899944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.994437 (E_RNA) where: Base-Base interactions energy: -425.218 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.007 local terms energy: -157.839265 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -575.211504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.211504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.577831 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.002 local terms energy: -146.244721 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -580.168592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.168592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588574 (E_RNA) where: Base-Base interactions energy: -421.472 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.003 local terms energy: -159.531698 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -555.952961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.215908 (E_RNA) where: Base-Base interactions energy: -413.355 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.005 local terms energy: -142.856432 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -49.427 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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -477.136892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.136892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.223409 (E_RNA) where: Base-Base interactions energy: -351.710 where: short stacking energy: -127.168 Base-Backbone interact. energy: -0.287 local terms energy: -126.226355 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -510.150041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.150041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.067873 (E_RNA) where: Base-Base interactions energy: -379.298 where: short stacking energy: -140.021 Base-Backbone interact. energy: 6.923 local terms energy: -138.693358 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -602.658560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.658560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.854975 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.001 local terms energy: -161.960961 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -609.170122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.170122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.475797 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.001 local terms energy: -167.832120 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.843 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: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -599.637059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.637059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.813743 (E_RNA) where: Base-Base interactions energy: -434.955 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.042 local terms energy: -164.816485 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -575.187110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.187110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479590 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.115 local terms energy: -154.983278 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -51.848 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: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -593.202773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.202773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.607719 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.001 local terms energy: -165.951550 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -566.937799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.937799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.214157 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.259 local terms energy: -149.077474 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -568.228892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.228892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.449961 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.215 local terms energy: -143.913191 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -49.599 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -561.006382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.006382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.122495 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.017 local terms energy: -141.055757 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -485.088154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.088154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.433853 (E_RNA) where: Base-Base interactions energy: -374.662 where: short stacking energy: -139.115 Base-Backbone interact. energy: 2.710 local terms energy: -113.481191 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -35.230 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -451.549603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.549603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.789349 (E_RNA) where: Base-Base interactions energy: -334.186 where: short stacking energy: -124.709 Base-Backbone interact. energy: -0.239 local terms energy: -123.364336 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -607.927989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.927989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.154586 (E_RNA) where: Base-Base interactions energy: -443.059 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.001 local terms energy: -165.095202 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.810 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: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -601.717704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.717704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.910212 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.001 local terms energy: -163.825376 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.387 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -596.801939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.801939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.327952 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.004 local terms energy: -165.480801 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -52.234 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -586.294656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.294656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.369895 (E_RNA) where: Base-Base interactions energy: -431.817 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.001 local terms energy: -154.552225 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -47.042 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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -579.111342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.361742 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.045 local terms energy: -152.990039 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -565.154762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.154762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.391777 (E_RNA) where: Base-Base interactions energy: -415.518 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.002 local terms energy: -150.201512 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -571.695811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.695811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.925698 (E_RNA) where: Base-Base interactions energy: -426.015 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.000 local terms energy: -145.910168 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -557.179752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.179752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.767408 (E_RNA) where: Base-Base interactions energy: -411.451 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.002 local terms energy: -146.314357 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -505.346209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.346209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.728900 (E_RNA) where: Base-Base interactions energy: -383.495 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.966 local terms energy: -121.267786 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -460.225368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.225368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.483592 (E_RNA) where: Base-Base interactions energy: -349.464 where: short stacking energy: -132.281 Base-Backbone interact. energy: 0.707 local terms energy: -114.726862 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 3.258 (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: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -602.486078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.486078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.500348 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.042 local terms energy: -163.913082 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -599.545938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.545938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.592992 (E_RNA) where: Base-Base interactions energy: -447.245 where: short stacking energy: -175.464 Base-Backbone interact. energy: -0.041 local terms energy: -152.306974 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -49.843 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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -587.999126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.999126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280493 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.003 local terms energy: -152.246863 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -597.359916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.359916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.586048 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.002 local terms energy: -162.404462 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.636 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -592.915255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.915255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.231644 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.012 local terms energy: -167.469492 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -564.876931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.876931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.281601 (E_RNA) where: Base-Base interactions energy: -422.799 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.001 local terms energy: -143.610870 where: bonds (distance) C4'-P energy: -9.823 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -567.524136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.524136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.754685 (E_RNA) where: Base-Base interactions energy: -414.899 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.009 local terms energy: -152.847311 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -47.084 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: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -556.920886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.920886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.291020 (E_RNA) where: Base-Base interactions energy: -411.142 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.003 local terms energy: -146.145548 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -452.733279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.733279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.019794 (E_RNA) where: Base-Base interactions energy: -326.839 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.745 local terms energy: -129.435601 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -500.513244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.513244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.186411 (E_RNA) where: Base-Base interactions energy: -369.057 where: short stacking energy: -139.914 Base-Backbone interact. energy: 2.740 local terms energy: -134.869419 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -600.263081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.263081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.335280 (E_RNA) where: Base-Base interactions energy: -441.775 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.001 local terms energy: -158.559488 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -598.272838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.272838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.430214 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.001 local terms energy: -158.395513 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -586.161000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.161000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.383885 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.001 local terms energy: -160.609797 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -22.034 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -594.424998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.424998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.658809 (E_RNA) where: Base-Base interactions energy: -426.655 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.043 local terms energy: -168.106963 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -581.321049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.610895 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.006 local terms energy: -156.655005 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -570.248081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.248081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.384472 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.049 local terms energy: -142.148304 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -50.445 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: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -570.000837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.000837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.627878 (E_RNA) where: Base-Base interactions energy: -421.207 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.123 local terms energy: -149.297560 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -51.429 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: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -554.750963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.750963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.270406 (E_RNA) where: Base-Base interactions energy: -409.661 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.324 local terms energy: -145.285887 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -47.786 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: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -475.178565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.178565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.492969 (E_RNA) where: Base-Base interactions energy: -348.314 where: short stacking energy: -138.292 Base-Backbone interact. energy: -0.170 local terms energy: -133.008681 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -488.343384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.343384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.817641 (E_RNA) where: Base-Base interactions energy: -374.478 where: short stacking energy: -137.486 Base-Backbone interact. energy: -1.859 local terms energy: -113.481052 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -608.858854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.858854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.073629 (E_RNA) where: Base-Base interactions energy: -447.330 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.239 local terms energy: -161.504621 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -598.186876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.186876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267535 (E_RNA) where: Base-Base interactions energy: -444.339 where: short stacking energy: -168.697 Base-Backbone interact. energy: -0.000 local terms energy: -153.928409 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.060 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: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -586.757667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.757667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.023435 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.001 local terms energy: -159.967762 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -581.655503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.655503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.001469 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.001 local terms energy: -162.125933 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.361 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: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -589.313580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.313580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.778106 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.001 local terms energy: -163.197766 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -573.509790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.035635 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.010 local terms energy: -154.221503 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -561.503879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.503879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249833 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.001 local terms energy: -138.522650 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -559.384094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.384094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.710092 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.001 local terms energy: -151.698188 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -50.860 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: 184 Temperature: 1.300000 Total energy: -501.270987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.270987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.556684 (E_RNA) where: Base-Base interactions energy: -377.598 where: short stacking energy: -135.634 Base-Backbone interact. energy: 1.779 local terms energy: -125.737774 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -458.263240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.263240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.904447 (E_RNA) where: Base-Base interactions energy: -337.774 where: short stacking energy: -131.823 Base-Backbone interact. energy: 0.543 local terms energy: -127.672600 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -610.110615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.110615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.114954 (E_RNA) where: Base-Base interactions energy: -451.756 where: short stacking energy: -174.141 Base-Backbone interact. energy: -0.001 local terms energy: -158.357219 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -51.353 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: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -598.327257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.327257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.645165 (E_RNA) where: Base-Base interactions energy: -439.607 where: short stacking energy: -166.844 Base-Backbone interact. energy: -0.000 local terms energy: -159.179288 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.318 (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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -596.550837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.550837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.851247 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.003 local terms energy: -165.313482 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -591.432130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.432130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852407 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.000 local terms energy: -160.121033 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -576.204767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.204767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.670049 (E_RNA) where: Base-Base interactions energy: -421.548 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.011 local terms energy: -155.110270 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -570.610004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.610004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.718975 (E_RNA) where: Base-Base interactions energy: -423.770 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.002 local terms energy: -146.947142 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -51.394 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: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -561.394351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.394351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.132585 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.121 local terms energy: -147.918701 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.524 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: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -568.403374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.174671 (E_RNA) where: Base-Base interactions energy: -420.166 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.280 local terms energy: -148.728490 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -490.644431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.644431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.655113 (E_RNA) where: Base-Base interactions energy: -363.331 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.351 local terms energy: -128.972930 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -460.492579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.492579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.885913 (E_RNA) where: Base-Base interactions energy: -336.174 where: short stacking energy: -123.018 Base-Backbone interact. energy: -0.027 local terms energy: -128.684500 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 4.393 (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: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -611.898798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.898798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.973239 (E_RNA) where: Base-Base interactions energy: -446.523 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.000 local terms energy: -165.450253 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -50.972 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -600.092621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.092621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.187971 (E_RNA) where: Base-Base interactions energy: -443.140 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.008 local terms energy: -157.040702 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -600.901583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.901583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.085017 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -168.842 Base-Backbone interact. energy: 0.311 local terms energy: -165.164861 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -51.434 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -590.929413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.393451 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.004 local terms energy: -154.698816 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -48.959 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: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -573.112331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.112331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.261478 (E_RNA) where: Base-Base interactions energy: -422.456 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.001 local terms energy: -150.804211 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.178 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -579.951976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.951976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.136427 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.010 local terms energy: -151.387934 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -50.257 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: 186 Temperature: 1.200000 Total energy: -580.023039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.023039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.207023 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.004 local terms energy: -156.061017 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -50.244 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: 186 Temperature: 1.250000 Total energy: -546.242660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.242660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.972924 (E_RNA) where: Base-Base interactions energy: -403.392 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.294 local terms energy: -143.462219 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.730 (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: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -503.337025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.337025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.738641 (E_RNA) where: Base-Base interactions energy: -378.687 where: short stacking energy: -135.815 Base-Backbone interact. energy: -2.510 local terms energy: -122.541717 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -38.527 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: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -457.546440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.546440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.976419 (E_RNA) where: Base-Base interactions energy: -347.198 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.013 local terms energy: -113.766148 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -608.975618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.975618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.276068 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.122 local terms energy: -173.802162 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -612.733744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.733744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.965140 (E_RNA) where: Base-Base interactions energy: -451.080 where: short stacking energy: -174.698 Base-Backbone interact. energy: -0.001 local terms energy: -161.883970 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -593.735635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911527 (E_RNA) where: Base-Base interactions energy: -441.536 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.007 local terms energy: -152.368451 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -580.501489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.501489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.697510 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.180 local terms energy: -156.550996 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -579.675322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.675322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.140681 (E_RNA) where: Base-Base interactions energy: -423.287 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.280 local terms energy: -156.573684 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -575.493341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.649837 (E_RNA) where: Base-Base interactions energy: -423.657 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.043 local terms energy: -151.950630 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -574.812191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.812191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.350824 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.044 local terms energy: -153.069943 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -543.786044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.786044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.465063 (E_RNA) where: Base-Base interactions energy: -404.187 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.011 local terms energy: -140.267628 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -46.403 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: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -491.333756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.333756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.551385 (E_RNA) where: Base-Base interactions energy: -357.689 where: short stacking energy: -132.367 Base-Backbone interact. energy: -1.646 local terms energy: -135.927560 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -457.451880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.451880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.777661 (E_RNA) where: Base-Base interactions energy: -348.005 where: short stacking energy: -125.749 Base-Backbone interact. energy: 0.047 local terms energy: -118.819984 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -617.515754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.515754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.978138 (E_RNA) where: Base-Base interactions energy: -451.880 where: short stacking energy: -176.984 Base-Backbone interact. energy: -0.198 local terms energy: -165.900010 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -50.883 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: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -602.313854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.313854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961148 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.000 local terms energy: -172.575807 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -600.846103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.846103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.885254 (E_RNA) where: Base-Base interactions energy: -438.603 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.000 local terms energy: -162.282228 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -585.874933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.874933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.467921 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.000 local terms energy: -152.588528 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -592.430737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.598519 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.165 local terms energy: -169.379357 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.278 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -588.343398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.343398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.532637 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.002 local terms energy: -159.188148 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -561.965408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.965408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.426170 (E_RNA) where: Base-Base interactions energy: -417.615 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.013 local terms energy: -144.797862 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -51.217 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: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -565.406409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.406409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.602016 (E_RNA) where: Base-Base interactions energy: -408.482 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.009 local terms energy: -157.111304 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -495.033574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.033574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.786308 (E_RNA) where: Base-Base interactions energy: -369.350 where: short stacking energy: -131.883 Base-Backbone interact. energy: 1.419 local terms energy: -130.299665 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -447.733791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.733791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.167815 (E_RNA) where: Base-Base interactions energy: -331.668 where: short stacking energy: -127.074 Base-Backbone interact. energy: 0.649 local terms energy: -119.148612 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -609.381934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.381934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.531894 (E_RNA) where: Base-Base interactions energy: -438.482 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.041 local terms energy: -171.009029 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -51.689 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: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -604.881061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.881061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.967634 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.001 local terms energy: -163.480503 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -50.374 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -595.026511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.026511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.373516 (E_RNA) where: Base-Base interactions energy: -433.058 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.002 local terms energy: -162.313682 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -47.303 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: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -582.824491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.824491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.112202 (E_RNA) where: Base-Base interactions energy: -427.010 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.239 local terms energy: -155.863718 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.200 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -579.531823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.531823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.667849 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.001 local terms energy: -158.029844 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -48.520 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -580.829230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.829230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.040579 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.412 local terms energy: -151.250403 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -563.674565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.674565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.697224 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.021 local terms energy: -152.988418 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -566.929623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.929623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.662504 (E_RNA) where: Base-Base interactions energy: -415.862 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.163 local terms energy: -151.637461 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.153 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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -496.054285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.054285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.330887 (E_RNA) where: Base-Base interactions energy: -369.472 where: short stacking energy: -133.436 Base-Backbone interact. energy: 0.146 local terms energy: -127.005150 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -436.916289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.916289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.796894 (E_RNA) where: Base-Base interactions energy: -321.356 where: short stacking energy: -116.861 Base-Backbone interact. energy: -1.429 local terms energy: -119.011158 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 4.881 (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: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -612.222552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.222552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.557263 (E_RNA) where: Base-Base interactions energy: -448.006 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.001 local terms energy: -164.550289 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -607.345439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.345439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.694838 (E_RNA) where: Base-Base interactions energy: -435.649 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.001 local terms energy: -172.045692 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -50.968 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: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -581.973061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.973061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.416293 (E_RNA) where: Base-Base interactions energy: -420.863 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.019 local terms energy: -161.533741 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -598.039622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.039622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.300707 (E_RNA) where: Base-Base interactions energy: -442.561 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.157 local terms energy: -155.583021 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -578.819667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.819667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.992726 (E_RNA) where: Base-Base interactions energy: -421.841 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.004 local terms energy: -157.147106 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -562.162394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.162394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.778399 (E_RNA) where: Base-Base interactions energy: -422.558 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.042 local terms energy: -142.663489 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -566.605418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.605418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.937898 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -160.460 Base-Backbone interact. energy: 0.093 local terms energy: -147.967204 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -49.088 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -557.315841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.315841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.955758 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.076 local terms energy: -154.427891 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -48.451 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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -509.603205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.603205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.591463 (E_RNA) where: Base-Base interactions energy: -378.323 where: short stacking energy: -131.468 Base-Backbone interact. energy: -0.090 local terms energy: -132.178571 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -424.191346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.191346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.097074 (E_RNA) where: Base-Base interactions energy: -319.725 where: short stacking energy: -120.597 Base-Backbone interact. energy: 1.827 local terms energy: -115.199127 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 8.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -612.181104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.181104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.217587 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.001 local terms energy: -173.068610 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -591.358677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.358677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.870945 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.068 local terms energy: -158.298118 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -51.538 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: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -589.952469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.952469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.221094 (E_RNA) where: Base-Base interactions energy: -433.882 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.001 local terms energy: -156.989708 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -585.840318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.840318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859745 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.002 local terms energy: -151.743837 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -49.784 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: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -575.988297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.988297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.206114 (E_RNA) where: Base-Base interactions energy: -422.249 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.003 local terms energy: -153.953632 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.146 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -574.248550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.248550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.589724 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.006 local terms energy: -148.329099 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -562.926669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.926669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416649 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.005 local terms energy: -149.939366 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -553.136837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.136837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.398098 (E_RNA) where: Base-Base interactions energy: -417.572 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.007 local terms energy: -135.819284 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.544 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: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -487.584101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.584101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.657425 (E_RNA) where: Base-Base interactions energy: -370.855 where: short stacking energy: -136.783 Base-Backbone interact. energy: 1.439 local terms energy: -121.241841 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -451.307281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.307281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.140919 (E_RNA) where: Base-Base interactions energy: -332.906 where: short stacking energy: -121.329 Base-Backbone interact. energy: 1.789 local terms energy: -125.024300 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -34.493 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: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -600.928039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.928039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.130255 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.000 local terms energy: -160.533949 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -51.270 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: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -607.769367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.769367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.074447 (E_RNA) where: Base-Base interactions energy: -437.633 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.130 local terms energy: -170.311893 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -596.417393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.417393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.576862 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.002 local terms energy: -169.562070 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -585.322900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.775325 (E_RNA) where: Base-Base interactions energy: -421.337 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.004 local terms energy: -164.434839 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -578.308020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.662480 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.010 local terms energy: -148.458624 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -50.609 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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -569.032346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.032346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.810460 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.185 local terms energy: -148.014348 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -558.269737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.269737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.394083 (E_RNA) where: Base-Base interactions energy: -414.107 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.001 local terms energy: -144.286865 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -45.655 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: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -553.383595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.383595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.909098 (E_RNA) where: Base-Base interactions energy: -406.178 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.045 local terms energy: -147.686201 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -49.998 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: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -507.531272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.531272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.788906 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -146.221 Base-Backbone interact. energy: 1.854 local terms energy: -136.433820 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -41.335 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: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -451.912315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.912315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.850026 (E_RNA) where: Base-Base interactions energy: -342.113 where: short stacking energy: -128.791 Base-Backbone interact. energy: -0.146 local terms energy: -113.590888 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -36.872 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: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -601.466109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.466109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.538127 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.001 local terms energy: -162.758092 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -598.133145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.133145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.204385 (E_RNA) where: Base-Base interactions energy: -438.207 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.016 local terms energy: -159.982336 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -611.290750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.290750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.717990 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.002 local terms energy: -171.765260 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -50.824 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -580.889906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.900383 (E_RNA) where: Base-Base interactions energy: -423.175 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.001 local terms energy: -157.724497 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -51.819 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: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -578.858501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.014309 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.007 local terms energy: -146.653028 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -570.234222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.234222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.590893 (E_RNA) where: Base-Base interactions energy: -430.033 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.019 local terms energy: -140.846972 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -560.583655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.583655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.443468 (E_RNA) where: Base-Base interactions energy: -410.756 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.001 local terms energy: -150.685581 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -550.704453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.704453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.870088 (E_RNA) where: Base-Base interactions energy: -411.444 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.003 local terms energy: -140.690623 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -514.475619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.475619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.153238 (E_RNA) where: Base-Base interactions energy: -379.350 where: short stacking energy: -144.354 Base-Backbone interact. energy: 1.380 local terms energy: -137.183162 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -437.817978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.817978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.523245 (E_RNA) where: Base-Base interactions energy: -337.233 where: short stacking energy: -118.955 Base-Backbone interact. energy: 3.284 local terms energy: -106.573742 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 2.705 (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: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -615.931586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.931586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.478925 (E_RNA) where: Base-Base interactions energy: -447.698 where: short stacking energy: -175.802 Base-Backbone interact. energy: -0.001 local terms energy: -168.780544 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.778 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: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -596.639316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.639316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.751247 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.280 local terms energy: -163.836881 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -49.255 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: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -600.136234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.136234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.405017 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.000 local terms energy: -168.491927 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -568.525376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.525376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.819372 (E_RNA) where: Base-Base interactions energy: -415.044 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.007 local terms energy: -153.768040 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.698 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: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -574.771933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.771933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.874619 (E_RNA) where: Base-Base interactions energy: -424.126 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.002 local terms energy: -150.746950 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -48.731 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: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -575.611964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.611964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.075680 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.148 local terms energy: -156.205586 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -562.369834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.369834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896257 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.003 local terms energy: -148.629313 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -553.595133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.595133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376743 (E_RNA) where: Base-Base interactions energy: -403.184 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.012 local terms energy: -151.180894 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -507.266697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.266697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.665168 (E_RNA) where: Base-Base interactions energy: -370.515 where: short stacking energy: -139.731 Base-Backbone interact. energy: 0.243 local terms energy: -141.393705 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -427.335589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.335589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.743115 (E_RNA) where: Base-Base interactions energy: -317.680 where: short stacking energy: -118.914 Base-Backbone interact. energy: 1.107 local terms energy: -116.170007 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -601.701977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.701977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957820 (E_RNA) where: Base-Base interactions energy: -436.553 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.000 local terms energy: -165.403938 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -596.248523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.248523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.638404 (E_RNA) where: Base-Base interactions energy: -438.450 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.001 local terms energy: -158.186818 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -594.215293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.215293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546916 (E_RNA) where: Base-Base interactions energy: -437.335 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.001 local terms energy: -157.211762 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -583.922311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.922311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.119171 (E_RNA) where: Base-Base interactions energy: -428.811 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.001 local terms energy: -155.307206 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.316 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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -567.392260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.392260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.121558 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.608 local terms energy: -150.059700 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -579.922782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.922782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.830488 (E_RNA) where: Base-Base interactions energy: -431.533 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.165 local terms energy: -149.652110 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -576.958006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.958006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.216015 (E_RNA) where: Base-Base interactions energy: -420.755 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.008 local terms energy: -157.952232 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -543.954372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.954372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.522524 (E_RNA) where: Base-Base interactions energy: -398.054 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.066 local terms energy: -146.403173 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -49.057 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: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -497.857158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.857158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.738577 (E_RNA) where: Base-Base interactions energy: -371.120 where: short stacking energy: -134.864 Base-Backbone interact. energy: 1.128 local terms energy: -128.747001 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -38.422 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: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -414.915938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.915938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.111541 (E_RNA) where: Base-Base interactions energy: -313.796 where: short stacking energy: -123.135 Base-Backbone interact. energy: -0.133 local terms energy: -112.182290 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 11.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -607.989030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.989030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.179018 (E_RNA) where: Base-Base interactions energy: -441.907 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.001 local terms energy: -166.270888 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -596.504030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.504030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.800766 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.213 local terms energy: -167.688689 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -51.378 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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -599.374039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.374039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.623542 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.001 local terms energy: -165.783662 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.387 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: 196 Temperature: 1.050000 Total energy: -581.211452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.211452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473353 (E_RNA) where: Base-Base interactions energy: -425.134 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.006 local terms energy: -156.333395 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.911 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -583.863040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.863040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.173977 (E_RNA) where: Base-Base interactions energy: -426.947 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.001 local terms energy: -157.385883 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -566.615396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.615396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.104204 (E_RNA) where: Base-Base interactions energy: -404.284 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.085 local terms energy: -162.795122 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.489 (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: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -573.212774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.212774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447049 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.001 local terms energy: -146.630897 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -554.397286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.397286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964982 (E_RNA) where: Base-Base interactions energy: -408.922 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.003 local terms energy: -147.528216 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -490.757065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.757065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.808079 (E_RNA) where: Base-Base interactions energy: -378.453 where: short stacking energy: -138.417 Base-Backbone interact. energy: 1.241 local terms energy: -114.596141 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -432.248970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.248970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.781774 (E_RNA) where: Base-Base interactions energy: -326.801 where: short stacking energy: -119.643 Base-Backbone interact. energy: 1.629 local terms energy: -109.609304 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -607.305736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.305736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.529448 (E_RNA) where: Base-Base interactions energy: -448.572 where: short stacking energy: -173.596 Base-Backbone interact. energy: -0.083 local terms energy: -158.873894 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -50.537 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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -601.890058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.890058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.060604 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.122 local terms energy: -162.764017 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -595.862043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.862043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.337348 (E_RNA) where: Base-Base interactions energy: -438.621 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.003 local terms energy: -157.713876 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -48.583 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: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -581.687258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.687258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.996336 (E_RNA) where: Base-Base interactions energy: -424.037 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.243 local terms energy: -157.717068 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -579.072582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.072582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.279549 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.003 local terms energy: -151.665059 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -576.352429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.352429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.439827 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.212 local terms energy: -156.961030 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -560.619810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.619810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.394430 (E_RNA) where: Base-Base interactions energy: -397.227 where: short stacking energy: -147.947 Base-Backbone interact. energy: -0.000 local terms energy: -164.167278 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.416 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -556.018480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.018480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.382421 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.001 local terms energy: -139.816303 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -508.637854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.637854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.393017 (E_RNA) where: Base-Base interactions energy: -375.417 where: short stacking energy: -137.237 Base-Backbone interact. energy: 0.845 local terms energy: -134.820727 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -40.859 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: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -430.255352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.255352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.527593 (E_RNA) where: Base-Base interactions energy: -331.457 where: short stacking energy: -123.550 Base-Backbone interact. energy: 0.402 local terms energy: -105.472490 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. 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: -606.594031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.594031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.712268 (E_RNA) where: Base-Base interactions energy: -438.064 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.000 local terms energy: -168.921713 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -603.668083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.668083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.937594 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.212 local terms energy: -168.606895 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -52.457 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: 198 Temperature: 1.000000 Total energy: -603.950566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.950566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.101534 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.001 local terms energy: -166.386559 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -52.365 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: 198 Temperature: 1.050000 Total energy: -580.422192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.422192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.014762 (E_RNA) where: Base-Base interactions energy: -424.208 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.003 local terms energy: -156.804173 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -577.318328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.403534 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.010 local terms energy: -153.527101 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -49.868 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: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -579.990373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.132261 (E_RNA) where: Base-Base interactions energy: -421.765 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.004 local terms energy: -158.886591 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -569.166899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.166899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.350008 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.002 local terms energy: -152.852105 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -555.949779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.949779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.245296 (E_RNA) where: Base-Base interactions energy: -414.328 where: short stacking energy: -159.190 Base-Backbone interact. energy: -0.001 local terms energy: -141.916406 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -443.113344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.113344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.213205 (E_RNA) where: Base-Base interactions energy: -324.429 where: short stacking energy: -123.141 Base-Backbone interact. energy: -0.055 local terms energy: -123.729011 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 5.100 (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: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -506.512007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.512007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.295909 (E_RNA) where: Base-Base interactions energy: -367.684 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.014 local terms energy: -139.597833 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -605.946919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.946919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.091252 (E_RNA) where: Base-Base interactions energy: -436.374 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.002 local terms energy: -169.715493 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -613.962383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.962383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.123722 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.001 local terms energy: -169.648880 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.010 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: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -591.547313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.547313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.080775 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -172.221 Base-Backbone interact. energy: -0.010 local terms energy: -157.120444 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -587.827991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.827991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060812 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.000 local terms energy: -163.584373 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -580.517667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.517667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.856053 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.006 local terms energy: -154.287257 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -570.425375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.425375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.734220 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.002 local terms energy: -151.265542 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -568.747041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.747041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.029525 (E_RNA) where: Base-Base interactions energy: -422.372 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.001 local terms energy: -146.873290 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -548.592731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.592731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.298806 (E_RNA) where: Base-Base interactions energy: -403.569 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.001 local terms energy: -145.728669 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -469.292455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.292455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.537910 (E_RNA) where: Base-Base interactions energy: -346.767 where: short stacking energy: -130.701 Base-Backbone interact. energy: -0.596 local terms energy: -124.175390 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 2.245 (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: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -489.179701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.179701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.797263 (E_RNA) where: Base-Base interactions energy: -362.780 where: short stacking energy: -129.368 Base-Backbone interact. energy: -1.360 local terms energy: -127.657323 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -11.551 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -597.762352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.762352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.891591 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.001 local terms energy: -156.862315 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -51.569 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: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -605.461193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.461193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.610221 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.002 local terms energy: -165.411694 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -600.458074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.458074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.823544 (E_RNA) where: Base-Base interactions energy: -441.390 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.587 local terms energy: -158.845633 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -592.706552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.706552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028330 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.157 local terms energy: -165.801313 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -577.608256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.608256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777643 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.001 local terms energy: -155.698146 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -568.001351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.001351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.361399 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.000 local terms energy: -153.067310 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -47.556 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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -567.073508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.073508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408882 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.001 local terms energy: -147.951498 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -50.627 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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -552.069316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.069316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.763562 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -155.510 Base-Backbone interact. energy: -0.001 local terms energy: -142.916027 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -488.772042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.772042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.382081 (E_RNA) where: Base-Base interactions energy: -367.859 where: short stacking energy: -134.845 Base-Backbone interact. energy: -0.935 local terms energy: -123.587989 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -473.538114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.538114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.573137 (E_RNA) where: Base-Base interactions energy: -354.012 where: short stacking energy: -134.072 Base-Backbone interact. energy: 3.119 local terms energy: -128.680118 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -611.732127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.732127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.942714 (E_RNA) where: Base-Base interactions energy: -444.473 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.003 local terms energy: -167.466988 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -52.054 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -601.336598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.336598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.573161 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.001 local terms energy: -164.897896 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.565 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -590.596584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.596584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.632510 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.045 local terms energy: -159.819031 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -596.401778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.401778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854617 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.001 local terms energy: -170.560895 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -50.315 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: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -589.738233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.738233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.878028 (E_RNA) where: Base-Base interactions energy: -427.180 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.000 local terms energy: -162.697952 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -47.424 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: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -562.949020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.949020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.371645 (E_RNA) where: Base-Base interactions energy: -413.652 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.008 local terms energy: -149.711613 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -558.326773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.326773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.716971 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.001 local terms energy: -144.573376 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -566.828189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.828189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.139674 (E_RNA) where: Base-Base interactions energy: -427.310 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.054 local terms energy: -139.775417 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -501.672789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.672789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.857350 (E_RNA) where: Base-Base interactions energy: -372.280 where: short stacking energy: -141.046 Base-Backbone interact. energy: 0.053 local terms energy: -131.630389 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -465.337136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.337136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.135714 (E_RNA) where: Base-Base interactions energy: -354.684 where: short stacking energy: -125.280 Base-Backbone interact. energy: 6.866 local terms energy: -120.318043 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -612.924018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.924018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.154009 (E_RNA) where: Base-Base interactions energy: -447.528 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.122 local terms energy: -165.801201 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -595.357850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.560145 (E_RNA) where: Base-Base interactions energy: -444.743 where: short stacking energy: -175.533 Base-Backbone interact. energy: -0.042 local terms energy: -150.775107 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -596.725523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.725523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.889987 (E_RNA) where: Base-Base interactions energy: -442.848 where: short stacking energy: -176.458 Base-Backbone interact. energy: -0.002 local terms energy: -154.039384 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -580.358377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.698901 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.634 local terms energy: -151.562129 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -49.336 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -580.292091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.292091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.670317 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.004 local terms energy: -155.296400 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -52.359 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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -574.553943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.905580 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.282 local terms energy: -152.982491 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -572.502742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.502742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.869315 (E_RNA) where: Base-Base interactions energy: -411.992 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.211 local terms energy: -160.860705 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.367 (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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -549.945483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.945483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.299419 (E_RNA) where: Base-Base interactions energy: -406.923 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.045 local terms energy: -143.331276 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.577 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: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -512.192611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.192611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.056310 (E_RNA) where: Base-Base interactions energy: -384.383 where: short stacking energy: -142.118 Base-Backbone interact. energy: 0.829 local terms energy: -129.502718 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -38.653 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: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -470.325389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.325389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.279026 (E_RNA) where: Base-Base interactions energy: -350.846 where: short stacking energy: -128.816 Base-Backbone interact. energy: -1.013 local terms energy: -121.420636 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 2.954 (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: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -603.088657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.088657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.234727 (E_RNA) where: Base-Base interactions energy: -436.012 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.305 local terms energy: -168.864581 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -604.773759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.773759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.271431 (E_RNA) where: Base-Base interactions energy: -440.228 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.000 local terms energy: -165.042690 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -47.864 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: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -593.312508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.312508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425103 (E_RNA) where: Base-Base interactions energy: -440.957 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.004 local terms energy: -152.464297 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -578.354693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.354693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.503066 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.002 local terms energy: -145.498443 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -21.067 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: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -588.999280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.999280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.521646 (E_RNA) where: Base-Base interactions energy: -426.864 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.010 local terms energy: -162.647979 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -583.786758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.786758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.166715 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.001 local terms energy: -154.125500 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -567.028018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.028018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.061947 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.002 local terms energy: -153.996215 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -548.964273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.964273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.399691 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.001 local terms energy: -146.612563 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -47.432 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: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -511.013783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.013783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.727277 (E_RNA) where: Base-Base interactions energy: -369.349 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.997 local terms energy: -142.268354 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -464.421813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.421813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.798414 (E_RNA) where: Base-Base interactions energy: -341.496 where: short stacking energy: -129.508 Base-Backbone interact. energy: 1.460 local terms energy: -127.762094 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -600.455934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.455934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.545384 (E_RNA) where: Base-Base interactions energy: -441.371 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.003 local terms energy: -159.171062 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.558 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: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -592.646165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.888071 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.000 local terms energy: -163.248193 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -591.999873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.999873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.130239 (E_RNA) where: Base-Base interactions energy: -434.805 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.001 local terms energy: -157.324769 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -580.551148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.551148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832751 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.012 local terms energy: -150.625648 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -580.999898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.999898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.311707 (E_RNA) where: Base-Base interactions energy: -425.487 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.001 local terms energy: -155.823614 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -589.273825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.273825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437907 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.000 local terms energy: -159.428014 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -53.356 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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -555.200543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.200543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.334571 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.008 local terms energy: -139.638941 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -564.120489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.120489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.402782 (E_RNA) where: Base-Base interactions energy: -417.908 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.002 local terms energy: -146.492935 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -483.621481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.621481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.821517 (E_RNA) where: Base-Base interactions energy: -348.845 where: short stacking energy: -137.505 Base-Backbone interact. energy: -0.425 local terms energy: -136.113041 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -457.021652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.021652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.314933 (E_RNA) where: Base-Base interactions energy: -358.725 where: short stacking energy: -135.163 Base-Backbone interact. energy: 4.005 local terms energy: -105.595136 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -7.979 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -599.798039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.798039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.893386 (E_RNA) where: Base-Base interactions energy: -441.988 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.212 local terms energy: -157.693836 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -49.459 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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -593.270282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.270282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507801 (E_RNA) where: Base-Base interactions energy: -438.361 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.002 local terms energy: -155.145132 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -587.620059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.707034 (E_RNA) where: Base-Base interactions energy: -435.926 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.001 local terms energy: -151.780151 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -589.499531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.499531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738227 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.041 local terms energy: -157.030441 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -593.869416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.869416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.990940 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.006 local terms energy: -165.835230 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -579.075708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.075708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.288353 (E_RNA) where: Base-Base interactions energy: -426.772 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.001 local terms energy: -152.515599 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -49.826 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: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -566.558966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.558966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.048267 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.006 local terms energy: -133.846880 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -566.671558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.671558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.972989 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.167 local terms energy: -148.014534 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -47.321 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: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -488.169480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.169480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.478982 (E_RNA) where: Base-Base interactions energy: -361.585 where: short stacking energy: -133.632 Base-Backbone interact. energy: 1.532 local terms energy: -130.894726 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -445.848226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.848226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.861376 (E_RNA) where: Base-Base interactions energy: -333.119 where: short stacking energy: -124.030 Base-Backbone interact. energy: 2.730 local terms energy: -116.472501 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -614.227600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.227600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.586683 (E_RNA) where: Base-Base interactions energy: -448.045 where: short stacking energy: -175.730 Base-Backbone interact. energy: -0.238 local terms energy: -166.303268 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -599.860230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.860230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.621935 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.299 local terms energy: -167.278844 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -50.994 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -589.414589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.414589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864886 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.005 local terms energy: -158.804610 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -588.015796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.015796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.693969 (E_RNA) where: Base-Base interactions energy: -426.172 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.002 local terms energy: -163.321466 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -579.165978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.165978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.409475 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.028 local terms energy: -149.413126 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -49.243 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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -583.951833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.951833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.512518 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.004 local terms energy: -161.207862 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -564.388431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.388431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.645937 (E_RNA) where: Base-Base interactions energy: -421.200 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.002 local terms energy: -143.444409 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -50.175 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: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -565.534974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.534974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.384983 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.732 local terms energy: -152.432959 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -49.660 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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -479.705970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.705970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.843930 (E_RNA) where: Base-Base interactions energy: -365.497 where: short stacking energy: -134.006 Base-Backbone interact. energy: 1.141 local terms energy: -117.487861 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -480.210004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.210004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.474444 (E_RNA) where: Base-Base interactions energy: -354.014 where: short stacking energy: -126.558 Base-Backbone interact. energy: 0.066 local terms energy: -131.024058 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 4.264 (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: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -615.464415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.464415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.792760 (E_RNA) where: Base-Base interactions energy: -439.417 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.002 local terms energy: -176.374138 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -604.433969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.433969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.543479 (E_RNA) where: Base-Base interactions energy: -436.459 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.001 local terms energy: -168.083428 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -594.039367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.039367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.466793 (E_RNA) where: Base-Base interactions energy: -434.371 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.005 local terms energy: -160.090915 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -50.539 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -586.233896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.594835 (E_RNA) where: Base-Base interactions energy: -432.307 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.046 local terms energy: -154.241256 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -50.998 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -584.081934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.081934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.295789 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.001 local terms energy: -155.288981 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -574.466526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.466526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.634648 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.294 local terms energy: -145.589416 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -560.502627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.502627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.933864 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.001 local terms energy: -146.401600 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -560.058795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.058795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824444 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -154.043 Base-Backbone interact. energy: 0.523 local terms energy: -152.671831 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -483.417366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.417366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.869850 (E_RNA) where: Base-Base interactions energy: -362.521 where: short stacking energy: -131.167 Base-Backbone interact. energy: -0.139 local terms energy: -125.209753 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -480.525552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.525552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.016489 (E_RNA) where: Base-Base interactions energy: -361.268 where: short stacking energy: -128.990 Base-Backbone interact. energy: 0.118 local terms energy: -120.866897 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -608.770810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.770810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.909585 (E_RNA) where: Base-Base interactions energy: -444.885 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.001 local terms energy: -164.023170 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -53.621 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: 208 Temperature: 0.950000 Total energy: -600.301454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.301454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.545400 (E_RNA) where: Base-Base interactions energy: -443.241 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.283 local terms energy: -157.021566 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -582.186558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.186558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.451531 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.007 local terms energy: -158.641472 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -47.013 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: 208 Temperature: 1.050000 Total energy: -592.995378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.995378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.309269 (E_RNA) where: Base-Base interactions energy: -431.370 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.002 local terms energy: -161.937090 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -584.631894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.631894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.201708 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.289 local terms energy: -157.741352 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -49.857 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: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -576.164128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.164128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.465765 (E_RNA) where: Base-Base interactions energy: -421.263 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.000 local terms energy: -155.202347 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.741 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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -553.719496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.719496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.004362 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.001 local terms energy: -148.250976 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.883 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: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -550.296972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.296972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.519587 (E_RNA) where: Base-Base interactions energy: -412.389 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.003 local terms energy: -138.976868 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -494.500208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.500208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.577335 (E_RNA) where: Base-Base interactions energy: -370.765 where: short stacking energy: -129.890 Base-Backbone interact. energy: -0.862 local terms energy: -126.950429 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -470.140745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.140745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.509118 (E_RNA) where: Base-Base interactions energy: -340.563 where: short stacking energy: -133.034 Base-Backbone interact. energy: 0.797 local terms energy: -131.859936 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.301932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.301932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.499327 (E_RNA) where: Base-Base interactions energy: -438.560 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.006 local terms energy: -171.932617 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -598.676897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.676897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.768300 (E_RNA) where: Base-Base interactions energy: -440.563 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.002 local terms energy: -158.203710 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.759 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: 209 Temperature: 1.000000 Total energy: -587.396485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.396485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.496844 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.002 local terms energy: -154.372477 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.732 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -585.187857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.187857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.794171 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.005 local terms energy: -147.403704 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -48.772 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: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -589.584443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.584443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234946 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.000 local terms energy: -162.382116 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -572.534069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.534069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.675346 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.001 local terms energy: -145.596205 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -576.957918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194870 (E_RNA) where: Base-Base interactions energy: -415.487 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.002 local terms energy: -161.705957 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.699 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: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -545.658757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.658757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.083723 (E_RNA) where: Base-Base interactions energy: -404.045 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.123 local terms energy: -142.311743 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -483.925889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.925889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.812491 (E_RNA) where: Base-Base interactions energy: -350.104 where: short stacking energy: -127.150 Base-Backbone interact. energy: -1.896 local terms energy: -133.812210 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -495.340090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.340090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.465929 (E_RNA) where: Base-Base interactions energy: -387.970 where: short stacking energy: -135.836 Base-Backbone interact. energy: -1.236 local terms energy: -106.260447 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -38.135 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: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -606.883802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.883802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.350454 (E_RNA) where: Base-Base interactions energy: -438.005 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.005 local terms energy: -169.340861 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -50.741 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: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -601.790691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.790691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.807841 (E_RNA) where: Base-Base interactions energy: -442.936 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.001 local terms energy: -158.870178 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -589.468844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.468844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.780357 (E_RNA) where: Base-Base interactions energy: -435.181 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.043 local terms energy: -154.556093 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -583.729956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.729956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.041387 (E_RNA) where: Base-Base interactions energy: -432.669 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.242 local terms energy: -151.130482 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -581.646455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.646455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922902 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.001 local terms energy: -162.207348 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -583.642112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.642112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.095294 (E_RNA) where: Base-Base interactions energy: -425.181 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.217 local terms energy: -158.697437 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.568 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -559.509798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.509798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.671166 (E_RNA) where: Base-Base interactions energy: -408.678 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.456 local terms energy: -150.537507 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -549.597563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.597563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.036419 (E_RNA) where: Base-Base interactions energy: -403.746 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.041 local terms energy: -146.249504 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -509.522972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.522972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.580093 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.726 local terms energy: -135.864059 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 3.057 (S_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: 210 Temperature: 1.350000 Total energy: -469.567533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.567533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.673985 (E_RNA) where: Base-Base interactions energy: -348.898 where: short stacking energy: -121.771 Base-Backbone interact. energy: -0.777 local terms energy: -120.999163 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -601.207110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.207110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.377792 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.000 local terms energy: -163.869554 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -592.043419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.043419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.395074 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.001 local terms energy: -160.928354 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -50.077 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -588.252885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.252885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.676232 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.266 local terms energy: -155.218780 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -50.383 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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -586.725157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.725157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749816 (E_RNA) where: Base-Base interactions energy: -440.093 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.003 local terms energy: -146.653868 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -46.690 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -574.525415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.525415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.642535 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.003 local terms energy: -152.539419 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -48.840 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: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -569.945245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.945245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.307096 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.006 local terms energy: -139.714837 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -577.259177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792151 (E_RNA) where: Base-Base interactions energy: -417.448 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.001 local terms energy: -160.343036 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -49.976 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: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -547.928759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.928759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.022314 (E_RNA) where: Base-Base interactions energy: -415.149 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.002 local terms energy: -132.871804 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -9.981 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -45.745 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: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -494.361769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.361769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.213082 (E_RNA) where: Base-Base interactions energy: -377.709 where: short stacking energy: -132.142 Base-Backbone interact. energy: -0.579 local terms energy: -116.925369 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -38.739 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: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -464.829039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.829039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.324595 (E_RNA) where: Base-Base interactions energy: -338.599 where: short stacking energy: -123.920 Base-Backbone interact. energy: 0.739 local terms energy: -129.464805 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 2.496 (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: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -600.185265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.185265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.306402 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.002 local terms energy: -162.171199 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -596.687137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.687137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881506 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.000 local terms energy: -168.567007 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -586.678738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.678738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.115896 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.005 local terms energy: -155.045596 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.090 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -582.525481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.525481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696061 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.281 local terms energy: -152.973776 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -580.909895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.909895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.424655 (E_RNA) where: Base-Base interactions energy: -423.747 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.043 local terms energy: -157.635290 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -48.793 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: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -567.575997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.575997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.957543 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.003 local terms energy: -151.703771 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -568.854729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.854729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.202214 (E_RNA) where: Base-Base interactions energy: -422.107 where: short stacking energy: -159.072 Base-Backbone interact. energy: -0.001 local terms energy: -147.094268 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -559.679288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.679288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.045078 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.001 local terms energy: -141.131638 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -490.017135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.017135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.804805 (E_RNA) where: Base-Base interactions energy: -358.715 where: short stacking energy: -134.459 Base-Backbone interact. energy: 1.003 local terms energy: -138.093343 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 5.788 (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: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -463.402795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.402795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.448116 (E_RNA) where: Base-Base interactions energy: -351.962 where: short stacking energy: -138.827 Base-Backbone interact. energy: 1.027 local terms energy: -120.513061 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -599.058964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.058964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.101332 (E_RNA) where: Base-Base interactions energy: -434.243 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.529 local terms energy: -164.330285 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.991 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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -595.425110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.425110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.887626 (E_RNA) where: Base-Base interactions energy: -426.686 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.001 local terms energy: -169.200792 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -595.974019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.974019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.142616 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.211 local terms energy: -165.863456 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -588.276486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.276486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.499735 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.002 local terms energy: -160.340969 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -582.201189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.201189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.427778 (E_RNA) where: Base-Base interactions energy: -429.605 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.003 local terms energy: -155.444478 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -578.629083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875828 (E_RNA) where: Base-Base interactions energy: -429.450 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.002 local terms energy: -149.620563 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.247 (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: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -579.151616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.151616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.316679 (E_RNA) where: Base-Base interactions energy: -429.950 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.000 local terms energy: -149.366552 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -562.495310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.495310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.575387 (E_RNA) where: Base-Base interactions energy: -412.778 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.001 local terms energy: -149.796452 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -485.834486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.834486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.780711 (E_RNA) where: Base-Base interactions energy: -356.315 where: short stacking energy: -127.737 Base-Backbone interact. energy: -0.105 local terms energy: -131.361066 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -41.645 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: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -452.656449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.656449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.563626 (E_RNA) where: Base-Base interactions energy: -334.148 where: short stacking energy: -119.169 Base-Backbone interact. energy: -0.167 local terms energy: -125.248465 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -606.376591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.376591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.677889 (E_RNA) where: Base-Base interactions energy: -446.211 where: short stacking energy: -176.516 Base-Backbone interact. energy: -0.004 local terms energy: -160.463131 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -605.257780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.402017 (E_RNA) where: Base-Base interactions energy: -447.008 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.001 local terms energy: -158.392634 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -601.622031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.622031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.884124 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.001 local terms energy: -172.458373 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -50.998 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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -577.246435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.246435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.517569 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.158 local terms energy: -146.475750 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -577.198904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.537506 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.004 local terms energy: -152.961707 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -51.424 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: 214 Temperature: 1.150000 Total energy: -579.814614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.814614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165830 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.001 local terms energy: -150.956973 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -561.450003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.450003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.931555 (E_RNA) where: Base-Base interactions energy: -413.237 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.575 local terms energy: -148.119350 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -561.956983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.956983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.102110 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.001 local terms energy: -150.335102 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -50.261 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: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -494.926611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.926611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.904198 (E_RNA) where: Base-Base interactions energy: -370.133 where: short stacking energy: -141.641 Base-Backbone interact. energy: 3.228 local terms energy: -129.999014 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -478.138083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.138083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.598478 (E_RNA) where: Base-Base interactions energy: -374.466 where: short stacking energy: -135.727 Base-Backbone interact. energy: 5.120 local terms energy: -109.252061 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -33.721 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: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -610.705634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.705634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.860637 (E_RNA) where: Base-Base interactions energy: -438.888 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.412 local terms energy: -171.560643 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -595.788091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.788091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.903555 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.004 local terms energy: -157.125353 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -50.130 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: 215 Temperature: 1.000000 Total energy: -594.297906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.297906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.450896 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.003 local terms energy: -159.958684 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -588.491139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.491139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.020012 (E_RNA) where: Base-Base interactions energy: -423.213 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.122 local terms energy: -165.684737 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -51.308 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: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -573.485161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.485161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.018430 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.211 local terms energy: -158.479391 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.516 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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -572.092097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.092097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.552030 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.157 local terms energy: -155.519458 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -566.850422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.850422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.269119 (E_RNA) where: Base-Base interactions energy: -419.843 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.000 local terms energy: -147.961534 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -551.966598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.966598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.712215 (E_RNA) where: Base-Base interactions energy: -405.230 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.631 local terms energy: -146.851361 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -490.007407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.007407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.685027 (E_RNA) where: Base-Base interactions energy: -368.149 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.590 local terms energy: -124.945397 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -442.051638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.051638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.525655 (E_RNA) where: Base-Base interactions energy: -330.356 where: short stacking energy: -127.794 Base-Backbone interact. energy: -0.050 local terms energy: -118.119985 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -607.360466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.360466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.422344 (E_RNA) where: Base-Base interactions energy: -440.821 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.000 local terms energy: -166.600766 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -593.760591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.760591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077625 (E_RNA) where: Base-Base interactions energy: -431.337 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.003 local terms energy: -162.737422 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -52.590 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -583.248369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.248369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.333139 (E_RNA) where: Base-Base interactions energy: -422.969 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.124 local terms energy: -160.239331 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -590.667783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.667783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.916552 (E_RNA) where: Base-Base interactions energy: -427.775 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.000 local terms energy: -163.141283 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -48.643 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: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -571.991141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.991141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310586 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.001 local terms energy: -152.602536 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -566.791471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.791471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.972690 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.241 local terms energy: -150.236002 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -559.413876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.413876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772865 (E_RNA) where: Base-Base interactions energy: -415.030 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.005 local terms energy: -144.738742 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -570.299324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.299324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.664920 (E_RNA) where: Base-Base interactions energy: -423.524 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.001 local terms energy: -147.140537 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -488.822553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.822553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.975279 (E_RNA) where: Base-Base interactions energy: -368.679 where: short stacking energy: -136.518 Base-Backbone interact. energy: -0.279 local terms energy: -125.017664 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -441.875335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.875335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.869730 (E_RNA) where: Base-Base interactions energy: -329.872 where: short stacking energy: -114.134 Base-Backbone interact. energy: 0.694 local terms energy: -113.691827 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -610.789004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.789004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.043729 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -175.982 Base-Backbone interact. energy: -0.003 local terms energy: -165.469054 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -600.308329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.308329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.518191 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.001 local terms energy: -167.018405 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -585.422723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.422723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859384 (E_RNA) where: Base-Base interactions energy: -428.728 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.634 local terms energy: -156.497415 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -49.464 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: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -581.677977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.677977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.821739 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.003 local terms energy: -152.116709 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -586.450609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.450609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.730041 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.000 local terms energy: -158.861738 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -569.832733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.832733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.266826 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.002 local terms energy: -143.301093 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -571.085754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.085754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370874 (E_RNA) where: Base-Base interactions energy: -429.082 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.167 local terms energy: -142.122018 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -48.592 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -533.234151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.234151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.392064 (E_RNA) where: Base-Base interactions energy: -394.727 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.020 local terms energy: -138.644913 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -496.157259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.157259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.044733 (E_RNA) where: Base-Base interactions energy: -378.760 where: short stacking energy: -140.291 Base-Backbone interact. energy: -0.422 local terms energy: -117.862130 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -443.623411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.623411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.570295 (E_RNA) where: Base-Base interactions energy: -339.865 where: short stacking energy: -114.085 Base-Backbone interact. energy: -0.623 local terms energy: -108.082589 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -614.133324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.133324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.291333 (E_RNA) where: Base-Base interactions energy: -440.702 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.001 local terms energy: -173.587719 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -599.925119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.140297 (E_RNA) where: Base-Base interactions energy: -442.446 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.001 local terms energy: -158.055773 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.215 (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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -586.914448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.914448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054045 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.001 local terms energy: -152.694811 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.358 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: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -589.222358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.222358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.505641 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.001 local terms energy: -158.547683 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -568.009379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.009379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.222398 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.139 local terms energy: -149.407134 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -585.682844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.682844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.953339 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.002 local terms energy: -157.929621 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -565.472772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.472772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.832954 (E_RNA) where: Base-Base interactions energy: -419.990 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.015 local terms energy: -145.827701 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -46.404 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: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -532.288506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.288506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.691518 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -145.391 Base-Backbone interact. energy: 0.065 local terms energy: -134.339675 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -43.633 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -467.114837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.114837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.764148 (E_RNA) where: Base-Base interactions energy: -344.733 where: short stacking energy: -126.856 Base-Backbone interact. energy: -0.306 local terms energy: -125.725691 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 3.649 (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: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -474.994578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.994578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.635996 (E_RNA) where: Base-Base interactions energy: -342.693 where: short stacking energy: -125.617 Base-Backbone interact. energy: 0.731 local terms energy: -136.674028 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -39.290 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -606.333262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.333262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.469885 (E_RNA) where: Base-Base interactions energy: -447.255 where: short stacking energy: -173.491 Base-Backbone interact. energy: -0.000 local terms energy: -159.214680 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -590.468645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.468645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.615434 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.157 local terms energy: -150.641006 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -47.947 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: 219 Temperature: 1.000000 Total energy: -594.095713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.095713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.476778 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.007 local terms energy: -169.284438 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -585.753281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.753281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028149 (E_RNA) where: Base-Base interactions energy: -430.375 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.415 local terms energy: -155.237926 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -560.592344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.592344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.790399 (E_RNA) where: Base-Base interactions energy: -411.800 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.267 local terms energy: -150.984786 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -566.307215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.307215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.879292 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.019 local terms energy: -153.473140 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -565.495877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.495877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.863701 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.006 local terms energy: -148.053663 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -50.147 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -533.467770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.467770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.784945 (E_RNA) where: Base-Base interactions energy: -401.581 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.004 local terms energy: -132.950885 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -464.854383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.854383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.400178 (E_RNA) where: Base-Base interactions energy: -336.621 where: short stacking energy: -125.196 Base-Backbone interact. energy: 0.303 local terms energy: -132.082477 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -477.942899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.942899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.280214 (E_RNA) where: Base-Base interactions energy: -364.112 where: short stacking energy: -135.239 Base-Backbone interact. energy: 0.158 local terms energy: -116.325945 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -607.175706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.175706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.400856 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.000 local terms energy: -169.555759 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -50.041 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: 220 Temperature: 0.950000 Total energy: -604.728045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.728045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.770837 (E_RNA) where: Base-Base interactions energy: -447.176 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.003 local terms energy: -157.591262 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -598.758224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.758224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.128891 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.000 local terms energy: -165.835821 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -50.772 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: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -586.066305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.066305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.628594 (E_RNA) where: Base-Base interactions energy: -428.158 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.587 local terms energy: -158.136028 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -566.836743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.836743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.979718 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.003 local terms energy: -150.352305 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -567.689475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.689475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.184915 (E_RNA) where: Base-Base interactions energy: -420.605 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.013 local terms energy: -147.567177 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -567.512251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.512251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.722813 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.427 local terms energy: -145.993109 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -550.603845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.603845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.175258 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.005 local terms energy: -142.004822 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -472.877965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.877965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.094595 (E_RNA) where: Base-Base interactions energy: -337.074 where: short stacking energy: -121.812 Base-Backbone interact. energy: -0.092 local terms energy: -138.086962 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -494.906556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.906556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.653789 (E_RNA) where: Base-Base interactions energy: -367.054 where: short stacking energy: -134.803 Base-Backbone interact. energy: -0.540 local terms energy: -129.059258 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -603.000196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.000196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.250107 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.001 local terms energy: -168.759884 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -598.304485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.304485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.479419 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.002 local terms energy: -163.299835 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -51.009 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -603.948370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.948370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.262463 (E_RNA) where: Base-Base interactions energy: -442.352 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.001 local terms energy: -161.909839 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -593.532856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.532856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.629052 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.003 local terms energy: -166.759055 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -571.577236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.577236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.127115 (E_RNA) where: Base-Base interactions energy: -416.127 where: short stacking energy: -148.789 Base-Backbone interact. energy: -0.007 local terms energy: -156.273598 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -573.646224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.646224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.094993 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -160.614 Base-Backbone interact. energy: 1.321 local terms energy: -147.538818 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.449 (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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -559.038630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.038630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.493048 (E_RNA) where: Base-Base interactions energy: -417.451 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.002 local terms energy: -142.039998 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -564.025502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.025502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.396494 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.001 local terms energy: -145.809340 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -461.043881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.043881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.598431 (E_RNA) where: Base-Base interactions energy: -348.503 where: short stacking energy: -116.966 Base-Backbone interact. energy: -0.069 local terms energy: -115.089566 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -518.762693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.762693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.137566 (E_RNA) where: Base-Base interactions energy: -375.774 where: short stacking energy: -134.038 Base-Backbone interact. energy: -1.573 local terms energy: -141.790658 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -603.608352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.608352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.730221 (E_RNA) where: Base-Base interactions energy: -443.165 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.001 local terms energy: -160.654898 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -592.709455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.709455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932205 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.007 local terms energy: -156.798564 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -588.370735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.370735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.852413 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.006 local terms energy: -165.548926 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -589.462606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.462606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.471793 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.002 local terms energy: -162.373675 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -50.846 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: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -578.569645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.569645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.872119 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.013 local terms energy: -159.555667 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.302 (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: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -569.458333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.458333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.668512 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.005 local terms energy: -149.718913 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -564.405190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.405190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.611043 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.003 local terms energy: -149.286086 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -47.908 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: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -559.955537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.955537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.189918 (E_RNA) where: Base-Base interactions energy: -415.035 where: short stacking energy: -160.302 Base-Backbone interact. energy: 0.351 local terms energy: -145.506318 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -49.259 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: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -493.950240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.950240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.693384 (E_RNA) where: Base-Base interactions energy: -372.335 where: short stacking energy: -137.749 Base-Backbone interact. energy: 1.282 local terms energy: -124.640104 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 1.743 (S_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: 222 Temperature: 1.350000 Total energy: -465.975910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.975910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.259595 (E_RNA) where: Base-Base interactions energy: -337.694 where: short stacking energy: -120.204 Base-Backbone interact. energy: -1.301 local terms energy: -130.264228 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 3.284 (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: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -607.725066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.725066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.831424 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -173.728 Base-Backbone interact. energy: -0.002 local terms energy: -169.769009 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -602.398773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.398773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.600339 (E_RNA) where: Base-Base interactions energy: -443.590 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.003 local terms energy: -159.006734 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -588.261583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.261583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.505325 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.001 local terms energy: -155.266526 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -590.249125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.249125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.505127 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.212 local terms energy: -158.102352 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -582.904174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.904174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.296315 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.044 local terms energy: -153.713569 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -557.014823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.014823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.537974 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.001 local terms energy: -140.769343 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -574.981700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.981700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.392775 (E_RNA) where: Base-Base interactions energy: -415.486 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.003 local terms energy: -161.069561 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -551.838439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.838439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.682804 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.001 local terms energy: -141.003536 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -490.337118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.337118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.283388 (E_RNA) where: Base-Base interactions energy: -377.667 where: short stacking energy: -140.308 Base-Backbone interact. energy: -0.472 local terms energy: -114.145113 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -37.710 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: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -478.318884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.318884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.917471 (E_RNA) where: Base-Base interactions energy: -369.199 where: short stacking energy: -134.119 Base-Backbone interact. energy: 0.523 local terms energy: -113.241121 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -602.338305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.338305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.577078 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.002 local terms energy: -167.835777 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -47.055 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: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -600.087129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587393 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.001 local terms energy: -164.404099 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -581.144255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.144255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.198485 (E_RNA) where: Base-Base interactions energy: -436.933 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.451 local terms energy: -143.815264 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -593.789069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.789069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.070337 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.004 local terms energy: -160.089427 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -579.051241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.051241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.206055 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.129 local terms energy: -146.325843 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -582.181839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.181839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.604179 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.000 local terms energy: -154.382178 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -558.406499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.406499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.753397 (E_RNA) where: Base-Base interactions energy: -416.954 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.056 local terms energy: -141.742858 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -567.215163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.215163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.621882 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.004 local terms energy: -150.490346 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.392 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: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -497.123450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.123450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.371879 (E_RNA) where: Base-Base interactions energy: -372.412 where: short stacking energy: -132.686 Base-Backbone interact. energy: 1.498 local terms energy: -127.457794 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -489.379111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.379111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.757879 (E_RNA) where: Base-Base interactions energy: -362.911 where: short stacking energy: -134.159 Base-Backbone interact. energy: 0.027 local terms energy: -127.874000 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -601.580886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.580886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.799537 (E_RNA) where: Base-Base interactions energy: -437.999 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.044 local terms energy: -163.756930 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -604.547767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.547767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.809304 (E_RNA) where: Base-Base interactions energy: -436.424 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.000 local terms energy: -168.385341 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -52.250 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -587.877398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.877398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.123703 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.000 local terms energy: -157.874950 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -584.116734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.116734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.248125 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.001 local terms energy: -151.360499 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.993 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -570.890234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.890234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.134833 (E_RNA) where: Base-Base interactions energy: -424.462 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.139 local terms energy: -147.244018 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -578.183662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.183662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.631927 (E_RNA) where: Base-Base interactions energy: -415.995 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.000 local terms energy: -162.636317 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -48.693 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: 225 Temperature: 1.200000 Total energy: -574.065805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.271234 (E_RNA) where: Base-Base interactions energy: -418.242 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.006 local terms energy: -156.023065 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -548.869255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.869255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981099 (E_RNA) where: Base-Base interactions energy: -411.423 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.001 local terms energy: -137.556950 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -45.714 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -489.276358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.276358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.870636 (E_RNA) where: Base-Base interactions energy: -361.912 where: short stacking energy: -128.185 Base-Backbone interact. energy: 0.664 local terms energy: -128.622789 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -490.564678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.564678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.053769 (E_RNA) where: Base-Base interactions energy: -369.751 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.499 local terms energy: -123.803364 where: bonds (distance) C4'-P energy: -9.284 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -605.132198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.132198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.834589 (E_RNA) where: Base-Base interactions energy: -438.037 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.001 local terms energy: -167.796437 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.961 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: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -597.282167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.282167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.375318 (E_RNA) where: Base-Base interactions energy: -443.847 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.006 local terms energy: -155.220351 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -585.771784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.771784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985189 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.001 local terms energy: -155.907723 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -587.288608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.522998 (E_RNA) where: Base-Base interactions energy: -423.250 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.970277 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -583.513088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.513088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.629005 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.002 local terms energy: -162.178736 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -49.463 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -562.022616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.403551 (E_RNA) where: Base-Base interactions energy: -417.945 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.044 local terms energy: -144.733358 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -561.329410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.329410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.617523 (E_RNA) where: Base-Base interactions energy: -411.284 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.246 local terms energy: -150.087632 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -48.833 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: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -557.376899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.376899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630973 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.006 local terms energy: -146.108548 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -47.312 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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -495.387068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.387068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.193267 (E_RNA) where: Base-Base interactions energy: -366.847 where: short stacking energy: -142.629 Base-Backbone interact. energy: 1.438 local terms energy: -134.784329 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -480.272720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.272720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.076723 (E_RNA) where: Base-Base interactions energy: -362.685 where: short stacking energy: -131.563 Base-Backbone interact. energy: 2.050 local terms energy: -123.441466 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -604.923797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.923797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.192298 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.001 local terms energy: -170.956385 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -602.179174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.179174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.370117 (E_RNA) where: Base-Base interactions energy: -443.383 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.008 local terms energy: -160.634319 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -591.201286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.201286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.330851 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.001 local terms energy: -155.691634 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -592.782490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.782490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.104979 (E_RNA) where: Base-Base interactions energy: -429.529 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.007 local terms energy: -163.568970 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -586.577110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.577110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983776 (E_RNA) where: Base-Base interactions energy: -428.686 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.001 local terms energy: -158.297255 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -51.497 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: 227 Temperature: 1.150000 Total energy: -579.061915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.061915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.566665 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.486 local terms energy: -154.239002 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -568.496373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.496373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.708535 (E_RNA) where: Base-Base interactions energy: -433.485 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.001 local terms energy: -135.222401 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -47.304 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: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -557.913809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.913809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.273505 (E_RNA) where: Base-Base interactions energy: -413.706 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.004 local terms energy: -144.564074 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -491.516944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.516944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.945238 (E_RNA) where: Base-Base interactions energy: -365.722 where: short stacking energy: -133.269 Base-Backbone interact. energy: 3.714 local terms energy: -130.936524 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -458.674619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.674619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.410619 (E_RNA) where: Base-Base interactions energy: -355.079 where: short stacking energy: -125.764 Base-Backbone interact. energy: 5.796 local terms energy: -113.128152 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -604.194408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.194408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.273304 (E_RNA) where: Base-Base interactions energy: -442.108 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.004 local terms energy: -162.161755 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -601.271743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.271743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.557085 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.003 local terms energy: -165.069652 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -596.547722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.547722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.738867 (E_RNA) where: Base-Base interactions energy: -437.822 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.001 local terms energy: -158.915520 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.749 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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -590.808470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.808470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.066735 (E_RNA) where: Base-Base interactions energy: -431.999 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.001 local terms energy: -159.066393 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.065 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -581.152920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.152920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448946 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.001 local terms energy: -147.465447 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -50.719 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: 228 Temperature: 1.150000 Total energy: -568.747033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.747033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.218781 (E_RNA) where: Base-Base interactions energy: -423.326 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.007 local terms energy: -145.886273 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -48.093 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: 228 Temperature: 1.200000 Total energy: -562.176723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.176723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.377917 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.212 local terms energy: -144.858273 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -566.169499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.169499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.478059 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.001 local terms energy: -151.544446 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -478.096458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.096458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.797226 (E_RNA) where: Base-Base interactions energy: -355.789 where: short stacking energy: -131.528 Base-Backbone interact. energy: -0.877 local terms energy: -122.131215 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -35.976 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: 228 Temperature: 1.350000 Total energy: -473.771009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.771009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.227848 (E_RNA) where: Base-Base interactions energy: -360.142 where: short stacking energy: -127.903 Base-Backbone interact. energy: -1.428 local terms energy: -117.657554 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. 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: -602.631107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.631107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.801561 (E_RNA) where: Base-Base interactions energy: -438.374 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.004 local terms energy: -164.423706 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -598.863526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.863526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.178381 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -170.033 Base-Backbone interact. energy: 1.983 local terms energy: -162.693154 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -591.417193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.417193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.478445 (E_RNA) where: Base-Base interactions energy: -432.020 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.001 local terms energy: -159.457641 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -592.654646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.654646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770002 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.239 local terms energy: -164.256875 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -584.823891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.823891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.186126 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.000 local terms energy: -164.197799 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.880 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -573.449592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.449592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.976246 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.280 local terms energy: -156.212681 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -580.359672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.359672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.604609 (E_RNA) where: Base-Base interactions energy: -427.625 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.047 local terms energy: -153.481020 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -567.630142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.630142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.764364 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -165.212 Base-Backbone interact. energy: 0.519 local terms energy: -136.305544 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -6.202 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -510.022943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.022943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.617528 (E_RNA) where: Base-Base interactions energy: -384.016 where: short stacking energy: -139.925 Base-Backbone interact. energy: -0.338 local terms energy: -126.263828 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -475.949803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.949803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.555779 (E_RNA) where: Base-Base interactions energy: -352.301 where: short stacking energy: -124.608 Base-Backbone interact. energy: 2.648 local terms energy: -126.902720 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -598.395841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.395841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.600243 (E_RNA) where: Base-Base interactions energy: -431.439 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.002 local terms energy: -167.158725 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -600.573038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.573038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.689415 (E_RNA) where: Base-Base interactions energy: -430.275 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.002 local terms energy: -170.412466 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -589.418946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.418946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.577588 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.003 local terms energy: -165.246422 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -590.659664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.659664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.706209 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.002 local terms energy: -152.835727 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -50.279 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: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -576.818810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.818810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.385762 (E_RNA) where: Base-Base interactions energy: -420.609 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.156 local terms energy: -156.620618 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -49.628 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -575.937063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.937063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.125121 (E_RNA) where: Base-Base interactions energy: -420.223 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.001 local terms energy: -155.901219 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -568.089250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.089250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.332012 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.166 local terms energy: -145.055330 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -552.844895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.844895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237821 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.001 local terms energy: -139.275446 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -483.123351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.123351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.438274 (E_RNA) where: Base-Base interactions energy: -355.323 where: short stacking energy: -132.395 Base-Backbone interact. energy: -0.652 local terms energy: -128.463962 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -485.164684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.164684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.908370 (E_RNA) where: Base-Base interactions energy: -364.824 where: short stacking energy: -142.673 Base-Backbone interact. energy: 0.974 local terms energy: -125.058349 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -603.760663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.760663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.878953 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.002 local terms energy: -160.415721 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -602.249331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.249331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.262791 (E_RNA) where: Base-Base interactions energy: -441.862 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.123 local terms energy: -160.278261 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -595.854729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.854729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.181526 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.001 local terms energy: -159.191091 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -50.811 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: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -590.366020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.366020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633991 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.158 local terms energy: -157.728614 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -578.675252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.675252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.892257 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.042 local terms energy: -151.220828 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -48.971 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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -566.929958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.929958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.102180 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.000 local terms energy: -149.405736 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -568.001793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.001793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.633606 (E_RNA) where: Base-Base interactions energy: -423.036 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.005 local terms energy: -145.592851 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.880 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: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -555.391195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.008331 (E_RNA) where: Base-Base interactions energy: -420.685 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.001 local terms energy: -135.322607 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -7.869 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -479.297760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.297760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.398729 (E_RNA) where: Base-Base interactions energy: -354.830 where: short stacking energy: -132.863 Base-Backbone interact. energy: 4.466 local terms energy: -131.035256 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -484.214957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.214957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.843853 (E_RNA) where: Base-Base interactions energy: -359.616 where: short stacking energy: -131.189 Base-Backbone interact. energy: 2.260 local terms energy: -130.487773 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -598.584615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.584615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.675193 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.055 local terms energy: -164.502359 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -592.595875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.595875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.644920 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.002 local terms energy: -154.934263 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -594.175765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.481068 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -169.558 Base-Backbone interact. energy: 0.528 local terms energy: -155.066740 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -52.597 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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -592.061389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.061389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.257074 (E_RNA) where: Base-Base interactions energy: -435.489 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.284 local terms energy: -156.483848 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -584.523680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.523680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.632075 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.170 local terms energy: -151.425346 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -569.637867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.147113 (E_RNA) where: Base-Base interactions energy: -425.327 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.000 local terms energy: -144.820154 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.072 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: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -561.976127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.976127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.610560 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.597 local terms energy: -151.499596 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -558.488873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.488873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.732273 (E_RNA) where: Base-Base interactions energy: -413.737 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.001 local terms energy: -144.994505 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -481.136183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.136183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.061797 (E_RNA) where: Base-Base interactions energy: -360.841 where: short stacking energy: -133.523 Base-Backbone interact. energy: -1.220 local terms energy: -123.000664 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -443.843189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.843189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.667079 (E_RNA) where: Base-Base interactions energy: -335.486 where: short stacking energy: -124.248 Base-Backbone interact. energy: -0.613 local terms energy: -114.568103 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -599.970755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.970755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.196789 (E_RNA) where: Base-Base interactions energy: -439.574 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.020 local terms energy: -160.602782 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -50.092 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: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -599.080317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.080317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.227658 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -168.408 Base-Backbone interact. energy: 0.040 local terms energy: -165.704411 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -49.243 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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -589.138454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.138454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.573546 (E_RNA) where: Base-Base interactions energy: -428.914 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.125 local terms energy: -160.533962 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -49.995 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: 233 Temperature: 1.050000 Total energy: -583.461003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.461003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.738182 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.002 local terms energy: -153.858576 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -574.836546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010664 (E_RNA) where: Base-Base interactions energy: -420.925 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.009 local terms energy: -154.076391 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -575.130059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.130059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323342 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.291 local terms energy: -144.701690 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.823 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: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -564.019191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.019191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234886 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -157.071 Base-Backbone interact. energy: -0.002 local terms energy: -140.480544 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -47.609 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: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -564.963338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.963338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.011160 (E_RNA) where: Base-Base interactions energy: -411.754 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.001 local terms energy: -153.256016 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -50.082 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: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -488.337952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.337952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.987785 (E_RNA) where: Base-Base interactions energy: -356.779 where: short stacking energy: -126.825 Base-Backbone interact. energy: -0.373 local terms energy: -132.835444 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -476.121743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.121743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.554396 (E_RNA) where: Base-Base interactions energy: -352.541 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.562 local terms energy: -124.451700 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 1.433 (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: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -598.670849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.670849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.841972 (E_RNA) where: Base-Base interactions energy: -437.448 where: short stacking energy: -172.451 Base-Backbone interact. energy: -0.028 local terms energy: -161.365893 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.124 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: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -607.500994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.500994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.692517 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.002 local terms energy: -170.524907 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -588.691290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.691290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.851056 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.001 local terms energy: -157.476459 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -595.516413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.516413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.704281 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.000 local terms energy: -161.699659 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.154 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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -580.447709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.447709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.711662 (E_RNA) where: Base-Base interactions energy: -424.638 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.007 local terms energy: -156.066004 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.690 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: 234 Temperature: 1.150000 Total energy: -572.505092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.505092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.294314 (E_RNA) where: Base-Base interactions energy: -418.846 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.001 local terms energy: -154.447361 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -575.299139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.299139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.629234 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.042 local terms energy: -155.608111 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -548.652891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.652891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.200018 (E_RNA) where: Base-Base interactions energy: -410.540 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.018 local terms energy: -138.641605 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -47.167 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: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -483.580506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.580506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.316171 (E_RNA) where: Base-Base interactions energy: -355.619 where: short stacking energy: -134.445 Base-Backbone interact. energy: 0.651 local terms energy: -136.348264 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 7.736 (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: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -450.984221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.984221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.710507 (E_RNA) where: Base-Base interactions energy: -331.238 where: short stacking energy: -121.369 Base-Backbone interact. energy: 2.524 local terms energy: -123.997060 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -600.206365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.206365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336738 (E_RNA) where: Base-Base interactions energy: -443.541 where: short stacking energy: -174.887 Base-Backbone interact. energy: -0.002 local terms energy: -156.793132 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -48.835 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: 235 Temperature: 0.950000 Total energy: -593.716568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.716568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.805027 (E_RNA) where: Base-Base interactions energy: -437.379 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.157 local terms energy: -157.945682 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -596.011418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.011418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192593 (E_RNA) where: Base-Base interactions energy: -434.285 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.003 local terms energy: -161.903935 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.754 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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -591.736474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873961 (E_RNA) where: Base-Base interactions energy: -426.117 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.010 local terms energy: -165.747150 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -585.858901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.858901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018167 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.002 local terms energy: -147.035273 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.979 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: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -583.291492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.291492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.358080 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.001 local terms energy: -149.292418 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.549 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: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -564.999991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.999991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.369395 (E_RNA) where: Base-Base interactions energy: -415.451 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.364 local terms energy: -149.555174 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -562.802046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.802046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124838 (E_RNA) where: Base-Base interactions energy: -415.547 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.001 local terms energy: -147.576906 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -484.644461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.644461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.535640 (E_RNA) where: Base-Base interactions energy: -364.214 where: short stacking energy: -131.835 Base-Backbone interact. energy: 2.593 local terms energy: -125.914341 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 2.891 (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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -486.778507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.778507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.745526 (E_RNA) where: Base-Base interactions energy: -363.542 where: short stacking energy: -137.692 Base-Backbone interact. energy: 0.218 local terms energy: -124.422122 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -36.860 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: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -597.377455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.377455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.491308 (E_RNA) where: Base-Base interactions energy: -440.735 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.241 local terms energy: -156.515482 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -49.678 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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -596.169538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.169538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.394681 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.001 local terms energy: -161.362723 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -47.635 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -599.162130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.162130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358213 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.001 local terms energy: -164.337822 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -596.808987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.808987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029525 (E_RNA) where: Base-Base interactions energy: -434.506 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.004 local terms energy: -162.642861 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -590.192929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.192929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.418340 (E_RNA) where: Base-Base interactions energy: -431.008 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.000 local terms energy: -159.409944 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -50.881 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: 236 Temperature: 1.150000 Total energy: -568.979568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.979568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.127566 (E_RNA) where: Base-Base interactions energy: -413.926 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.002 local terms energy: -155.199181 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -572.386676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.386676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.024599 (E_RNA) where: Base-Base interactions energy: -418.352 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.291 local terms energy: -154.381702 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -565.174768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.174768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.662885 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.167 local terms energy: -147.407514 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -500.094629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.094629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.251407 (E_RNA) where: Base-Base interactions energy: -362.278 where: short stacking energy: -132.517 Base-Backbone interact. energy: 1.217 local terms energy: -140.190041 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -39.204 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: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -495.399495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.399495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.681939 (E_RNA) where: Base-Base interactions energy: -363.349 where: short stacking energy: -136.807 Base-Backbone interact. energy: -0.879 local terms energy: -133.453062 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -600.506253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.506253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.750190 (E_RNA) where: Base-Base interactions energy: -445.674 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.123 local terms energy: -154.952718 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -49.684 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -599.219702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.219702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.396931 (E_RNA) where: Base-Base interactions energy: -437.956 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.001 local terms energy: -162.985268 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -581.959628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.959628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.278388 (E_RNA) where: Base-Base interactions energy: -426.320 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.123 local terms energy: -157.765061 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -597.173875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.173875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.607246 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.001 local terms energy: -163.283851 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -580.615629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.615629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.345951 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.002 local terms energy: -153.120545 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -565.499663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.499663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815075 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.004 local terms energy: -144.035342 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -568.153825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.153825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.306666 (E_RNA) where: Base-Base interactions energy: -425.057 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.004 local terms energy: -143.245733 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -491.489832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.489832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.916017 (E_RNA) where: Base-Base interactions energy: -358.048 where: short stacking energy: -128.660 Base-Backbone interact. energy: 0.824 local terms energy: -134.692019 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -38.345 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -556.784580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.784580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.064991 (E_RNA) where: Base-Base interactions energy: -402.040 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.003 local terms energy: -155.022323 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -49.484 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: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -491.146126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.146126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.754136 (E_RNA) where: Base-Base interactions energy: -366.136 where: short stacking energy: -131.122 Base-Backbone interact. energy: 3.853 local terms energy: -129.471184 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -41.135 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: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -613.600529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.600529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.711709 (E_RNA) where: Base-Base interactions energy: -438.193 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.122 local terms energy: -175.475602 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -597.347046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.347046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.793045 (E_RNA) where: Base-Base interactions energy: -443.409 where: short stacking energy: -172.706 Base-Backbone interact. energy: -0.280 local terms energy: -154.103502 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.452 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: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -605.836868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.836868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.961658 (E_RNA) where: Base-Base interactions energy: -439.108 where: short stacking energy: -173.273 Base-Backbone interact. energy: -0.001 local terms energy: -167.739100 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -579.889800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.889800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.923950 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.001 local terms energy: -150.832131 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -580.876249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.876249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.440275 (E_RNA) where: Base-Base interactions energy: -427.444 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.004 local terms energy: -153.992289 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -47.535 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: 238 Temperature: 1.150000 Total energy: -571.991218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.991218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.252829 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.002 local terms energy: -155.725673 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -569.181491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.181491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.485717 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.000 local terms energy: -158.969158 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.167 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: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -480.855752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.855752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.024706 (E_RNA) where: Base-Base interactions energy: -358.110 where: short stacking energy: -129.476 Base-Backbone interact. energy: 1.328 local terms energy: -127.243173 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -510.832449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.832449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.101270 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -141.693 Base-Backbone interact. energy: 0.240 local terms energy: -129.421744 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -549.031843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.031843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.489810 (E_RNA) where: Base-Base interactions energy: -406.930 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.035 local terms energy: -142.525426 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -48.494 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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.682995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.682995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.775385 (E_RNA) where: Base-Base interactions energy: -445.873 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.002 local terms energy: -162.868975 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -603.681557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.681557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.833984 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.002 local terms energy: -166.544389 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -597.178354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.178354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.432273 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.123 local terms energy: -162.834887 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -50.016 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: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -581.719996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933881 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.123 local terms energy: -162.482846 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -576.759959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.759959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.248813 (E_RNA) where: Base-Base interactions energy: -422.247 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.001 local terms energy: -155.393449 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -580.772330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.772330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.074424 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.004 local terms energy: -158.167378 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -51.902 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: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -564.250925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.250925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.594139 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.001 local terms energy: -147.872002 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -522.778302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.778302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.649317 (E_RNA) where: Base-Base interactions energy: -385.838 where: short stacking energy: -151.483 Base-Backbone interact. energy: 0.021 local terms energy: -137.832509 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -480.637865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.637865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.311736 (E_RNA) where: Base-Base interactions energy: -362.903 where: short stacking energy: -135.185 Base-Backbone interact. energy: -0.559 local terms energy: -119.849687 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 2.674 (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: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -544.757767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.757767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.077747 (E_RNA) where: Base-Base interactions energy: -413.469 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.293 local terms energy: -131.315610 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -47.771 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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -593.492218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.492218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.970647 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.056 local terms energy: -161.600171 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -601.487157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.487157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.884400 (E_RNA) where: Base-Base interactions energy: -432.193 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.001 local terms energy: -169.794970 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -595.364897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.364897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.546931 (E_RNA) where: Base-Base interactions energy: -439.696 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.017 local terms energy: -155.834225 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -51.423 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: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -579.553602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.553602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.855589 (E_RNA) where: Base-Base interactions energy: -425.216 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.001 local terms energy: -154.639209 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -51.918 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: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -575.389372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.389372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.196504 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.122 local terms energy: -158.852320 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -565.883247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.883247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.269366 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.575 local terms energy: -152.425497 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -567.404567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.404567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.593904 (E_RNA) where: Base-Base interactions energy: -427.627 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.005 local terms energy: -139.962801 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -511.967341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.967341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.677813 (E_RNA) where: Base-Base interactions energy: -377.004 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.443 local terms energy: -135.230758 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -550.244921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.244921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.930403 (E_RNA) where: Base-Base interactions energy: -405.034 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.026 local terms energy: -145.869902 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -47.250 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -468.514128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.514128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.818929 (E_RNA) where: Base-Base interactions energy: -342.907 where: short stacking energy: -124.341 Base-Backbone interact. energy: -1.398 local terms energy: -126.513043 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -599.704564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.704564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.172467 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -168.142 Base-Backbone interact. energy: 0.256 local terms energy: -168.243166 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -598.797570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.193417 (E_RNA) where: Base-Base interactions energy: -436.922 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.011 local terms energy: -162.260197 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -594.887362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.887362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.984339 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -162.252702 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -584.567453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.567453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.621499 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.001 local terms energy: -157.347462 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -575.492682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.492682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.696961 (E_RNA) where: Base-Base interactions energy: -432.256 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.001 local terms energy: -143.440604 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -49.158 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: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -570.598530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.598530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.035212 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.001 local terms energy: -152.605862 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -47.538 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: 241 Temperature: 1.200000 Total energy: -557.954953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.954953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.578006 (E_RNA) where: Base-Base interactions energy: -409.122 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.157 local terms energy: -149.299279 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -561.523692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.523692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.652605 (E_RNA) where: Base-Base interactions energy: -411.691 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.006 local terms energy: -150.668931 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -504.911395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.911395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.565563 (E_RNA) where: Base-Base interactions energy: -369.913 where: short stacking energy: -136.540 Base-Backbone interact. energy: -0.313 local terms energy: -135.339075 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -465.147226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.147226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.826176 (E_RNA) where: Base-Base interactions energy: -339.628 where: short stacking energy: -131.452 Base-Backbone interact. energy: 5.699 local terms energy: -133.897578 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -611.162127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.162127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.404948 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.001 local terms energy: -174.640006 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -598.224353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.224353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.288486 (E_RNA) where: Base-Base interactions energy: -431.877 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.003 local terms energy: -166.581401 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -590.800355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.800355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051825 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.004 local terms energy: -158.051600 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -601.727017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.727017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.048624 (E_RNA) where: Base-Base interactions energy: -438.761 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.001 local terms energy: -163.286746 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -571.447259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.447259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.536227 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.001 local terms energy: -149.205673 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -568.855761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.855761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.372335 (E_RNA) where: Base-Base interactions energy: -419.810 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.004 local terms energy: -149.558214 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -575.758872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.758872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968575 (E_RNA) where: Base-Base interactions energy: -427.998 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.000 local terms energy: -147.969900 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -558.265017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.265017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.460570 (E_RNA) where: Base-Base interactions energy: -428.501 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.006 local terms energy: -129.953141 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -495.988828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.988828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.137301 (E_RNA) where: Base-Base interactions energy: -369.720 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.101 local terms energy: -129.316193 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -472.799362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.799362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.301427 (E_RNA) where: Base-Base interactions energy: -347.938 where: short stacking energy: -131.671 Base-Backbone interact. energy: -0.649 local terms energy: -126.714957 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -599.936307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.936307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.044928 (E_RNA) where: Base-Base interactions energy: -445.138 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.123 local terms energy: -156.183193 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -596.143055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.143055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.190554 (E_RNA) where: Base-Base interactions energy: -435.589 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.122 local terms energy: -162.100878 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -596.180471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.180471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.333944 (E_RNA) where: Base-Base interactions energy: -437.179 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.041 local terms energy: -159.113884 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -599.995815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.995815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.635275 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.004 local terms energy: -170.375133 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -563.214693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.214693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.457228 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.001 local terms energy: -152.236509 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -45.848 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: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -571.230530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.230530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.516228 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.004 local terms energy: -152.059675 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -568.697842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.997888 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.013 local terms energy: -147.218220 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -500.237388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.237388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.163369 (E_RNA) where: Base-Base interactions energy: -373.124 where: short stacking energy: -137.769 Base-Backbone interact. energy: -0.277 local terms energy: -127.761919 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -536.202455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.202455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.076508 (E_RNA) where: Base-Base interactions energy: -401.515 where: short stacking energy: -154.072 Base-Backbone interact. energy: -0.003 local terms energy: -135.558995 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -491.380905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.380905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.685895 (E_RNA) where: Base-Base interactions energy: -360.940 where: short stacking energy: -135.673 Base-Backbone interact. energy: 0.516 local terms energy: -134.262191 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -600.890236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.890236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.049374 (E_RNA) where: Base-Base interactions energy: -446.778 where: short stacking energy: -175.238 Base-Backbone interact. energy: -0.130 local terms energy: -155.729380 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -601.876550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.876550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.039832 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.002 local terms energy: -165.961785 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -589.154003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.557905 (E_RNA) where: Base-Base interactions energy: -426.694 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.158 local terms energy: -162.706334 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.272 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: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -580.661626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.661626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.071451 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.005 local terms energy: -151.065252 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -580.613465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.613465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.948441 (E_RNA) where: Base-Base interactions energy: -424.859 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.001 local terms energy: -156.088570 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -558.731417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.731417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999823 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.001 local terms energy: -143.745301 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -563.977019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.977019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437010 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.001 local terms energy: -148.623114 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -518.743010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.743010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.873317 (E_RNA) where: Base-Base interactions energy: -390.244 where: short stacking energy: -151.009 Base-Backbone interact. energy: 0.958 local terms energy: -130.587738 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -537.812410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.812410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.286627 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.028 local terms energy: -141.834298 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -46.956 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: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -472.861696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.861696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.873207 (E_RNA) where: Base-Base interactions energy: -356.244 where: short stacking energy: -131.615 Base-Backbone interact. energy: 4.389 local terms energy: -122.018636 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -615.300505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.300505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.602802 (E_RNA) where: Base-Base interactions energy: -450.623 where: short stacking energy: -176.430 Base-Backbone interact. energy: -0.012 local terms energy: -164.968486 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -51.110 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: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -593.465132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.465132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.933263 (E_RNA) where: Base-Base interactions energy: -432.931 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.003 local terms energy: -160.999641 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -599.394949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.394949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530698 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.238 local terms energy: -164.152567 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -585.194396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.194396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.275674 (E_RNA) where: Base-Base interactions energy: -429.399 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.002 local terms energy: -155.875520 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -579.061452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.061452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.274832 (E_RNA) where: Base-Base interactions energy: -428.201 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.002 local terms energy: -151.071435 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -576.441253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618239 (E_RNA) where: Base-Base interactions energy: -420.223 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.002 local terms energy: -156.393256 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -48.601 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: 245 Temperature: 1.200000 Total energy: -556.011609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.011609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.226621 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.042 local terms energy: -137.978086 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -545.142085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.142085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.382621 (E_RNA) where: Base-Base interactions energy: -403.637 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.006 local terms energy: -141.740294 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -491.109146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.109146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.284343 (E_RNA) where: Base-Base interactions energy: -380.403 where: short stacking energy: -142.613 Base-Backbone interact. energy: 3.758 local terms energy: -115.639706 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -478.735778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.735778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.395527 (E_RNA) where: Base-Base interactions energy: -365.585 where: short stacking energy: -127.079 Base-Backbone interact. energy: 1.797 local terms energy: -115.607839 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -39.791 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: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -603.867410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.867410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.129347 (E_RNA) where: Base-Base interactions energy: -442.753 where: short stacking energy: -175.218 Base-Backbone interact. energy: -0.001 local terms energy: -163.112233 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -600.297579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.297579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.468218 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.005 local terms energy: -164.335189 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -593.158138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.158138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.644602 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.002 local terms energy: -159.089149 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -592.859342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.859342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.202315 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.001 local terms energy: -162.013685 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -586.422458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.422458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.607891 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.001 local terms energy: -160.792298 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -588.417819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.417819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728920 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.005 local terms energy: -167.537615 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.091 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: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -551.877843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.877843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.215228 (E_RNA) where: Base-Base interactions energy: -408.972 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.072 local terms energy: -143.171848 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -566.896040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.896040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.100142 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.159 local terms energy: -153.377966 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -488.075450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.075450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.485769 (E_RNA) where: Base-Base interactions energy: -361.743 where: short stacking energy: -137.229 Base-Backbone interact. energy: 0.482 local terms energy: -129.225309 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 2.410 (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: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -490.544100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.544100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.728712 (E_RNA) where: Base-Base interactions energy: -362.888 where: short stacking energy: -133.827 Base-Backbone interact. energy: -0.055 local terms energy: -132.784941 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -605.118729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.118729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.313020 (E_RNA) where: Base-Base interactions energy: -443.248 where: short stacking energy: -171.493 Base-Backbone interact. energy: -0.238 local terms energy: -161.827432 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -598.809471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.809471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.879471 (E_RNA) where: Base-Base interactions energy: -439.096 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.122 local terms energy: -159.666032 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -602.087623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.087623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.306851 (E_RNA) where: Base-Base interactions energy: -438.305 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.001 local terms energy: -165.074722 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -586.977463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.977463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.414764 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.001 local terms energy: -149.131981 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -590.273563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467523 (E_RNA) where: Base-Base interactions energy: -434.116 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.000 local terms energy: -156.350755 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -49.088 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: 247 Temperature: 1.150000 Total energy: -567.466682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.662094 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.002 local terms energy: -141.071781 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -569.071562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.071562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.318258 (E_RNA) where: Base-Base interactions energy: -424.242 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.239 local terms energy: -144.837401 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -562.121516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.121516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.772188 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.239 local terms energy: -147.359908 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -48.640 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: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -502.376591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.376591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.820590 (E_RNA) where: Base-Base interactions energy: -368.657 where: short stacking energy: -136.408 Base-Backbone interact. energy: 1.912 local terms energy: -136.075937 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -486.487865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.487865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.329881 (E_RNA) where: Base-Base interactions energy: -355.537 where: short stacking energy: -133.650 Base-Backbone interact. energy: 0.307 local terms energy: -132.099792 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -599.546901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.546901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.891126 (E_RNA) where: Base-Base interactions energy: -437.351 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.002 local terms energy: -162.538166 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -606.051970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.051970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.224529 (E_RNA) where: Base-Base interactions energy: -431.853 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.001 local terms energy: -175.265340 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -585.460810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.460810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.616352 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.007 local terms energy: -149.793107 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -590.036272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.036272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265576 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.003 local terms energy: -156.440947 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -574.358960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.358960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.950049 (E_RNA) where: Base-Base interactions energy: -414.398 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.003 local terms energy: -160.549258 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -580.235018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.235018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.469713 (E_RNA) where: Base-Base interactions energy: -425.625 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.001 local terms energy: -154.843280 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -561.410509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.410509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.586499 (E_RNA) where: Base-Base interactions energy: -417.044 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.422 local terms energy: -144.120566 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -571.243921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.243921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.390008 (E_RNA) where: Base-Base interactions energy: -424.881 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.001 local terms energy: -146.508122 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -503.851706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.851706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.200078 (E_RNA) where: Base-Base interactions energy: -383.086 where: short stacking energy: -144.336 Base-Backbone interact. energy: 3.172 local terms energy: -124.286260 where: bonds (distance) C4'-P energy: -6.486 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -38.582 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -506.396833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.396833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.483019 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.919 local terms energy: -131.077458 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -607.405027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.405027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.485863 (E_RNA) where: Base-Base interactions energy: -438.601 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.157 local terms energy: -169.401240 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -600.347327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.347327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.731768 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.006 local terms energy: -166.701399 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -595.106020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.106020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.741049 (E_RNA) where: Base-Base interactions energy: -431.777 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.004 local terms energy: -163.960282 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -587.385206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.385206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738778 (E_RNA) where: Base-Base interactions energy: -429.148 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.000 local terms energy: -158.590501 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.481 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: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -588.464136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.819787 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.249 local terms energy: -161.702282 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -579.330541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.330541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.806350 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.002 local terms energy: -155.406032 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -559.799033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.799033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.964689 (E_RNA) where: Base-Base interactions energy: -413.779 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.492 local terms energy: -145.694627 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -507.744737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.744737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.738932 (E_RNA) where: Base-Base interactions energy: -373.498 where: short stacking energy: -137.993 Base-Backbone interact. energy: 2.409 local terms energy: -137.649845 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -557.216626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.216626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.725292 (E_RNA) where: Base-Base interactions energy: -407.601 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.002 local terms energy: -151.948559 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -485.669870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.669870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.408468 (E_RNA) where: Base-Base interactions energy: -364.317 where: short stacking energy: -135.780 Base-Backbone interact. energy: -0.622 local terms energy: -121.469537 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -36.683 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -606.978358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.978358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.145339 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -174.716 Base-Backbone interact. energy: -0.014 local terms energy: -166.621573 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -602.060523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.060523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.445784 (E_RNA) where: Base-Base interactions energy: -445.624 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.044 local terms energy: -157.061893 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -594.959827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.959827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.318206 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -170.955 Base-Backbone interact. energy: -0.002 local terms energy: -153.176334 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -581.335621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.624632 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -166.466 Base-Backbone interact. energy: 0.989 local terms energy: -148.580215 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -47.780 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: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -563.953268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.136794 (E_RNA) where: Base-Base interactions energy: -421.411 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.030 local terms energy: -142.696181 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -574.385975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.385975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.954891 (E_RNA) where: Base-Base interactions energy: -421.059 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.000 local terms energy: -153.895740 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -561.967729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.967729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.375273 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.005 local terms energy: -139.881542 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -47.994 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -510.968766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.968766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.950927 (E_RNA) where: Base-Base interactions energy: -379.634 where: short stacking energy: -147.223 Base-Backbone interact. energy: 1.982 local terms energy: -135.299307 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -568.868485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.868485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.305545 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.002 local terms energy: -155.703216 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -484.915726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.915726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.080368 (E_RNA) where: Base-Base interactions energy: -366.835 where: short stacking energy: -131.954 Base-Backbone interact. energy: 1.832 local terms energy: -121.078208 where: bonds (distance) C4'-P energy: -8.437 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -613.866124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.866124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.140449 (E_RNA) where: Base-Base interactions energy: -451.251 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.000 local terms energy: -162.889245 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -49.637 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: 251 Temperature: 0.950000 Total energy: -606.256285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.256285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.393169 (E_RNA) where: Base-Base interactions energy: -438.298 where: short stacking energy: -169.558 Base-Backbone interact. energy: 0.890 local terms energy: -169.028708 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.137 (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: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -597.113922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.113922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.331857 (E_RNA) where: Base-Base interactions energy: -435.870 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.044 local terms energy: -161.756821 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -579.653404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.653404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.213435 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.004 local terms energy: -149.480857 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -49.074 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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -573.961105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.961105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.182942 (E_RNA) where: Base-Base interactions energy: -419.519 where: short stacking energy: -166.929 Base-Backbone interact. energy: 2.520 local terms energy: -157.183956 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -50.103 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: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -583.424379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.424379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.738188 (E_RNA) where: Base-Base interactions energy: -428.473 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.002 local terms energy: -155.263121 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -48.659 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: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -567.110161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.110161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422937 (E_RNA) where: Base-Base interactions energy: -421.293 where: short stacking energy: -156.310 Base-Backbone interact. energy: 0.228 local terms energy: -146.357304 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -558.597659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.597659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.474388 (E_RNA) where: Base-Base interactions energy: -415.356 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.001 local terms energy: -144.116934 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -505.248160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.248160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.336543 (E_RNA) where: Base-Base interactions energy: -368.258 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.319 local terms energy: -137.760213 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -482.032406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.032406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.634875 (E_RNA) where: Base-Base interactions energy: -342.182 where: short stacking energy: -129.264 Base-Backbone interact. energy: 0.029 local terms energy: -141.482068 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -606.298379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.298379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.507335 (E_RNA) where: Base-Base interactions energy: -430.767 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.003 local terms energy: -175.823887 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -593.435286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.435286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507386 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.280 local terms energy: -171.658586 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -580.916765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.916765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.188861 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.001 local terms energy: -148.512959 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -49.559 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: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -590.700519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.700519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.939296 (E_RNA) where: Base-Base interactions energy: -434.020 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.042 local terms energy: -156.878090 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -582.923078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.923078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.155940 (E_RNA) where: Base-Base interactions energy: -420.343 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.005 local terms energy: -162.808799 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -50.471 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: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -575.194121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.194121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.678126 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.001 local terms energy: -152.312796 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -48.838 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: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -578.374240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.374240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.721578 (E_RNA) where: Base-Base interactions energy: -424.037 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.002 local terms energy: -154.681984 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -561.615288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.615288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.840008 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.007 local terms energy: -145.717028 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -510.210832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.210832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.600887 (E_RNA) where: Base-Base interactions energy: -382.620 where: short stacking energy: -141.813 Base-Backbone interact. energy: 1.294 local terms energy: -129.274900 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -480.240877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.240877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.986091 (E_RNA) where: Base-Base interactions energy: -364.769 where: short stacking energy: -126.279 Base-Backbone interact. energy: -0.798 local terms energy: -115.419036 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -40.173 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: 253 Temperature: 0.900000 Total energy: -601.752019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.752019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871246 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.000 local terms energy: -164.697744 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.356 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: 253 Temperature: 0.950000 Total energy: -590.970173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.970173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.144193 (E_RNA) where: Base-Base interactions energy: -428.479 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.001 local terms energy: -162.664374 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -585.650298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.650298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.938965 (E_RNA) where: Base-Base interactions energy: -440.781 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.207 local terms energy: -144.951250 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -578.874288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.874288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.375363 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.000 local terms energy: -153.422198 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -576.856831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.856831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.154270 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.286 local terms energy: -158.477141 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.377 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: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -578.264760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.264760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.510762 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.000 local terms energy: -144.695242 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 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: -568.651656 (E_RNA) where: Base-Base interactions energy: -410.921 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.004 local terms energy: -157.726236 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -550.166577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.166577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.383717 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.007 local terms energy: -144.600488 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -511.208924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.208924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.660424 (E_RNA) where: Base-Base interactions energy: -384.995 where: short stacking energy: -134.379 Base-Backbone interact. energy: 0.173 local terms energy: -126.838206 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -38.462 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -485.245590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.245590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.413430 (E_RNA) where: Base-Base interactions energy: -357.205 where: short stacking energy: -123.573 Base-Backbone interact. energy: 1.667 local terms energy: -130.875471 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -603.456095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.456095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.499527 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.281 local terms energy: -163.963869 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -50.279 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: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -594.589460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.589460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.630832 (E_RNA) where: Base-Base interactions energy: -428.419 where: short stacking energy: -160.062 Base-Backbone interact. energy: -0.001 local terms energy: -166.410839 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -591.065559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.065559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593950 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.006 local terms energy: -158.907401 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -584.551980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.551980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.859837 (E_RNA) where: Base-Base interactions energy: -426.485 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.002 local terms energy: -158.373021 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -577.737672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.737672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.826153 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.002 local terms energy: -155.643961 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -572.899300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.899300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.354899 (E_RNA) where: Base-Base interactions energy: -420.651 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.048 local terms energy: -152.656679 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -555.354928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.354928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968038 (E_RNA) where: Base-Base interactions energy: -417.826 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.005 local terms energy: -138.137109 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -48.353 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: 254 Temperature: 1.250000 Total energy: -561.659560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.659560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178633 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.001 local terms energy: -143.151081 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -48.149 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: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -503.510465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.510465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.454834 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.091 local terms energy: -121.545037 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -465.245063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.245063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.901964 (E_RNA) where: Base-Base interactions energy: -355.104 where: short stacking energy: -132.609 Base-Backbone interact. energy: -0.415 local terms energy: -112.383864 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 2.657 (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: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -598.883165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.883165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.905832 (E_RNA) where: Base-Base interactions energy: -447.231 where: short stacking energy: -173.624 Base-Backbone interact. energy: -0.001 local terms energy: -151.673842 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -601.677366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.677366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.746003 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.001 local terms energy: -160.492751 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -593.312496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.312496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.752339 (E_RNA) where: Base-Base interactions energy: -436.583 where: short stacking energy: -169.096 Base-Backbone interact. energy: 0.500 local terms energy: -157.669337 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -579.354872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.466126 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.004 local terms energy: -148.627493 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -48.165 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: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -581.535228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.535228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.035079 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.001 local terms energy: -152.855450 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -563.813678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.813678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.221291 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.009 local terms energy: -145.638309 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -46.701 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: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -567.216117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.216117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.628155 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.003 local terms energy: -158.300880 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -546.482861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.963676 (E_RNA) where: Base-Base interactions energy: -406.118 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.008 local terms energy: -140.838100 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -498.220678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.220678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.110879 (E_RNA) where: Base-Base interactions energy: -371.485 where: short stacking energy: -133.417 Base-Backbone interact. energy: 1.674 local terms energy: -129.300270 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -485.148135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.148135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.244861 (E_RNA) where: Base-Base interactions energy: -370.780 where: short stacking energy: -133.297 Base-Backbone interact. energy: 0.865 local terms energy: -116.329460 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -607.013238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.013238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.184170 (E_RNA) where: Base-Base interactions energy: -442.391 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.001 local terms energy: -164.792475 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -49.976 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: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -605.954798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.138302 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.003 local terms energy: -169.106038 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -53.204 Dist. restrs. and SS energy: 0.184 (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: 256 Temperature: 1.000000 Total energy: -590.528919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.528919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.830556 (E_RNA) where: Base-Base interactions energy: -427.204 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.001 local terms energy: -163.625384 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -589.615643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.615643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.877816 (E_RNA) where: Base-Base interactions energy: -425.855 where: short stacking energy: -163.696 Base-Backbone interact. energy: 0.793 local terms energy: -164.815912 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -51.188 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: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -582.959880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.959880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.441940 (E_RNA) where: Base-Base interactions energy: -430.184 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.001 local terms energy: -153.256931 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -577.499216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.499216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.695617 (E_RNA) where: Base-Base interactions energy: -423.563 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.413 local terms energy: -153.719245 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -565.662614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.662614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143556 (E_RNA) where: Base-Base interactions energy: -414.738 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.200 local terms energy: -151.205573 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -561.620128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.620128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.997637 (E_RNA) where: Base-Base interactions energy: -419.283 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.004 local terms energy: -142.710044 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -49.463 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: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -487.610825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.610825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.808758 (E_RNA) where: Base-Base interactions energy: -365.349 where: short stacking energy: -133.583 Base-Backbone interact. energy: 1.120 local terms energy: -125.580636 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -33.227 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: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -482.942446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.942446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.180061 (E_RNA) where: Base-Base interactions energy: -368.333 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.142 local terms energy: -115.704977 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -614.349153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.349153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.468869 (E_RNA) where: Base-Base interactions energy: -445.874 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.001 local terms energy: -168.593039 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.908 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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -594.834807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.834807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.043110 (E_RNA) where: Base-Base interactions energy: -435.530 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.001 local terms energy: -160.789447 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -593.402625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.402625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.557025 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.001 local terms energy: -162.148514 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -578.237605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.237605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.486956 (E_RNA) where: Base-Base interactions energy: -420.793 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.000 local terms energy: -157.693487 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -50.536 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: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -584.197304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.657261 (E_RNA) where: Base-Base interactions energy: -426.075 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.001 local terms energy: -158.580907 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -48.637 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: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -555.736084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.736084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088847 (E_RNA) where: Base-Base interactions energy: -412.056 where: short stacking energy: -160.676 Base-Backbone interact. energy: 0.236 local terms energy: -144.268703 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -49.192 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: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -572.026643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.026643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537228 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.049 local terms energy: -153.945987 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -49.302 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: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -549.472605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.472605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.139744 (E_RNA) where: Base-Base interactions energy: -411.037 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.001 local terms energy: -139.101919 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -47.881 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: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -494.857655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.857655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.174297 (E_RNA) where: Base-Base interactions energy: -364.497 where: short stacking energy: -137.087 Base-Backbone interact. energy: -1.447 local terms energy: -129.230237 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -470.366660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.366660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.637433 (E_RNA) where: Base-Base interactions energy: -337.770 where: short stacking energy: -125.167 Base-Backbone interact. energy: -0.074 local terms energy: -134.793953 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -598.968363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.968363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.247930 (E_RNA) where: Base-Base interactions energy: -438.450 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.006 local terms energy: -160.792371 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.631 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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -601.080304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.080304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.219887 (E_RNA) where: Base-Base interactions energy: -435.585 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.000 local terms energy: -165.634616 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -590.927679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.927679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.000419 (E_RNA) where: Base-Base interactions energy: -438.678 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.043 local terms energy: -152.279260 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -50.262 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -582.585135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.585135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.719285 (E_RNA) where: Base-Base interactions energy: -427.010 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.158 local terms energy: -155.551091 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.637 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: 258 Temperature: 1.100000 Total energy: -560.229791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.229791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.496430 (E_RNA) where: Base-Base interactions energy: -412.134 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.114 local terms energy: -148.248149 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -580.221956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618646 (E_RNA) where: Base-Base interactions energy: -419.843 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.000 local terms energy: -160.774934 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -51.272 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: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -571.383564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.383564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.638939 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.160 local terms energy: -158.892736 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.131 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -541.104141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.104141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.452794 (E_RNA) where: Base-Base interactions energy: -404.797 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.007 local terms energy: -136.649323 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -47.643 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: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -510.858956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.858956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.994240 (E_RNA) where: Base-Base interactions energy: -380.791 where: short stacking energy: -142.625 Base-Backbone interact. energy: 0.306 local terms energy: -131.509238 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -481.130462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.130462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.014393 (E_RNA) where: Base-Base interactions energy: -359.406 where: short stacking energy: -138.195 Base-Backbone interact. energy: -0.148 local terms energy: -123.460578 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -605.425674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.425674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.849975 (E_RNA) where: Base-Base interactions energy: -434.953 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.003 local terms energy: -171.042354 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -52.957 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -598.341041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.341041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.683887 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.000 local terms energy: -158.775536 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.074 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: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -592.960731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.960731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.355980 (E_RNA) where: Base-Base interactions energy: -436.487 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.003 local terms energy: -156.865944 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -581.227250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.227250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.729793 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.046 local terms energy: -155.020000 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -561.585358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.585358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.027695 (E_RNA) where: Base-Base interactions energy: -412.603 where: short stacking energy: -152.197 Base-Backbone interact. energy: 0.301 local terms energy: -149.725849 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -583.546752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.360637 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.059 local terms energy: -161.854968 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -565.870238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.412542 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.010 local terms energy: -157.861279 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -505.134457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.134457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.026058 (E_RNA) where: Base-Base interactions energy: -369.434 where: short stacking energy: -135.981 Base-Backbone interact. energy: 0.812 local terms energy: -137.403455 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -510.973907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.973907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.521453 (E_RNA) where: Base-Base interactions energy: -384.466 where: short stacking energy: -139.709 Base-Backbone interact. energy: 2.071 local terms energy: -129.126134 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -39.778 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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -479.270448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.270448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.698667 (E_RNA) where: Base-Base interactions energy: -352.801 where: short stacking energy: -129.056 Base-Backbone interact. energy: -0.366 local terms energy: -131.531198 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -605.534083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.534083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.747312 (E_RNA) where: Base-Base interactions energy: -431.321 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.127 local terms energy: -175.206349 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -600.598243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.898046 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.004 local terms energy: -162.851245 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -47.277 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -586.650735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.650735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.118312 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.004 local terms energy: -153.004060 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -588.228601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.371825 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.157 local terms energy: -161.468545 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -584.341438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.341438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653969 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.042 local terms energy: -155.748213 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -565.323442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.323442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.820082 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.004 local terms energy: -142.980505 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -562.373713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.373713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.875888 (E_RNA) where: Base-Base interactions energy: -404.791 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.040 local terms energy: -158.045067 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -46.784 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: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -502.699341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.699341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.481942 (E_RNA) where: Base-Base interactions energy: -363.202 where: short stacking energy: -124.504 Base-Backbone interact. energy: 0.718 local terms energy: -140.997413 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -508.583350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.583350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.505669 (E_RNA) where: Base-Base interactions energy: -382.109 where: short stacking energy: -140.074 Base-Backbone interact. energy: -0.252 local terms energy: -127.144396 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.922 (S_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: 260 Temperature: 1.350000 Total energy: -488.209828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.209828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.279103 (E_RNA) where: Base-Base interactions energy: -354.717 where: short stacking energy: -136.507 Base-Backbone interact. energy: -0.104 local terms energy: -136.458288 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 3.069 (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: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -607.143745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.143745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.376469 (E_RNA) where: Base-Base interactions energy: -438.073 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.125 local terms energy: -169.840080 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -602.184284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.184284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.360996 (E_RNA) where: Base-Base interactions energy: -447.570 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.000 local terms energy: -154.790286 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -598.090419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.090419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.182233 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.001 local terms energy: -160.931837 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -590.576535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.576535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186911 (E_RNA) where: Base-Base interactions energy: -427.782 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.478 local terms energy: -162.927374 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -591.272497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.272497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806800 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -169.653 Base-Backbone interact. energy: 1.519 local terms energy: -158.539911 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -51.265 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: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -569.271694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.271694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363827 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.240 local terms energy: -144.484094 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -543.126807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.126807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.416181 (E_RNA) where: Base-Base interactions energy: -411.147 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.007 local terms energy: -132.858347 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -542.891782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.891782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.267237 (E_RNA) where: Base-Base interactions energy: -401.035 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.072 local terms energy: -142.160723 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -501.268637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.268637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.337232 (E_RNA) where: Base-Base interactions energy: -383.669 where: short stacking energy: -135.582 Base-Backbone interact. energy: -1.371 local terms energy: -117.296711 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -34.941 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -479.269230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.269230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.786388 (E_RNA) where: Base-Base interactions energy: -351.315 where: short stacking energy: -133.819 Base-Backbone interact. energy: -0.008 local terms energy: -131.463049 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -605.701771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.701771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.971703 (E_RNA) where: Base-Base interactions energy: -442.122 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.001 local terms energy: -163.849329 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -596.497850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.497850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.701146 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.164 local terms energy: -158.920673 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.598 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -598.851447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.851447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.063934 (E_RNA) where: Base-Base interactions energy: -429.328 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.000 local terms energy: -169.735328 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -582.151548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.151548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.919893 (E_RNA) where: Base-Base interactions energy: -417.448 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.577 local terms energy: -164.950028 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -591.313818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.313818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.606064 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.001 local terms energy: -165.473090 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.212 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: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -569.633082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.633082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.784218 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.684 local terms energy: -146.003176 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -538.922318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.922318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.222176 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.078 local terms energy: -132.943758 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -549.313784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.313784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.802084 (E_RNA) where: Base-Base interactions energy: -405.956 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.123 local terms energy: -143.774665 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -493.678881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.678881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.690601 (E_RNA) where: Base-Base interactions energy: -369.604 where: short stacking energy: -136.180 Base-Backbone interact. energy: 0.392 local terms energy: -129.478594 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -34.111 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: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -485.126386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.126386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.147270 (E_RNA) where: Base-Base interactions energy: -354.049 where: short stacking energy: -130.051 Base-Backbone interact. energy: -0.057 local terms energy: -133.041522 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -610.692021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.692021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.990606 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.000 local terms energy: -172.368625 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -609.351610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.351610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.401950 (E_RNA) where: Base-Base interactions energy: -434.674 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.251 local terms energy: -174.477023 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -594.913906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.913906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.328190 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.239 local terms energy: -162.961994 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -579.578598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.578598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.709971 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.005 local terms energy: -164.038117 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.519 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -580.916742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.916742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.021878 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.002 local terms energy: -147.128626 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.105 (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: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -568.036107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.036107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.363006 (E_RNA) where: Base-Base interactions energy: -421.426 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.124 local terms energy: -146.813204 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -545.768800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.768800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.348675 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -153.610 Base-Backbone interact. energy: 0.060 local terms energy: -140.907395 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -567.073714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.073714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.772654 (E_RNA) where: Base-Base interactions energy: -412.723 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.001 local terms energy: -155.524698 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -485.847673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.847673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.744774 (E_RNA) where: Base-Base interactions energy: -372.082 where: short stacking energy: -133.167 Base-Backbone interact. energy: -0.269 local terms energy: -114.393566 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -36.951 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: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -489.069381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.069381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.348231 (E_RNA) where: Base-Base interactions energy: -360.343 where: short stacking energy: -136.340 Base-Backbone interact. energy: 3.145 local terms energy: -135.150117 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -40.556 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: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -613.088009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.088009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.473483 (E_RNA) where: Base-Base interactions energy: -444.753 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.001 local terms energy: -168.719535 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -50.542 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: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -604.740287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.950113 (E_RNA) where: Base-Base interactions energy: -438.888 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.050 local terms energy: -166.076587 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -591.704334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.704334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.779371 (E_RNA) where: Base-Base interactions energy: -432.825 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.008 local terms energy: -158.946128 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.240 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: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -588.749060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.926404 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.001 local terms energy: -159.864265 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -562.455055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.455055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.507902 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.413 local terms energy: -150.197776 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -47.633 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -580.732540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.732540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.198999 (E_RNA) where: Base-Base interactions energy: -423.374 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.003 local terms energy: -157.822729 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -552.555842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102251 (E_RNA) where: Base-Base interactions energy: -420.777 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.003 local terms energy: -132.322517 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -541.369097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.369097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.145159 (E_RNA) where: Base-Base interactions energy: -404.855 where: short stacking energy: -154.462 Base-Backbone interact. energy: 2.796 local terms energy: -140.086082 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -489.608616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.608616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.430072 (E_RNA) where: Base-Base interactions energy: -370.548 where: short stacking energy: -139.170 Base-Backbone interact. energy: 0.765 local terms energy: -121.646945 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -36.774 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: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -468.216087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.216087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.228801 (E_RNA) where: Base-Base interactions energy: -357.684 where: short stacking energy: -127.639 Base-Backbone interact. energy: 2.683 local terms energy: -120.227984 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 7.013 (S_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: 265 Temperature: 0.900000 Total energy: -617.193916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.193916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.263637 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.000 local terms energy: -175.829577 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -52.387 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: 265 Temperature: 0.950000 Total energy: -606.035531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.035531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.160998 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.001 local terms energy: -168.910526 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -596.339788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.339788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.444034 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -166.440 Base-Backbone interact. energy: 0.644 local terms energy: -163.427914 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -578.126566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.126566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.258216 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.046 local terms energy: -150.144739 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -48.323 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: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -578.089984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.089984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.222802 (E_RNA) where: Base-Base interactions energy: -424.698 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.006 local terms energy: -153.518563 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -50.140 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: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -559.541970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.781860 (E_RNA) where: Base-Base interactions energy: -412.504 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.042 local terms energy: -147.235909 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -47.784 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -573.607263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.607263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.760512 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.001 local terms energy: -145.556934 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -537.947329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.947329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.311519 (E_RNA) where: Base-Base interactions energy: -393.775 where: short stacking energy: -143.715 Base-Backbone interact. energy: 0.688 local terms energy: -145.224662 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -41.492 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: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -495.740733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.740733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.068958 (E_RNA) where: Base-Base interactions energy: -367.555 where: short stacking energy: -136.368 Base-Backbone interact. energy: -0.023 local terms energy: -129.490529 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -483.811927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.811927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.467003 (E_RNA) where: Base-Base interactions energy: -361.144 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.523 local terms energy: -122.799778 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -613.464080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.464080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.496182 (E_RNA) where: Base-Base interactions energy: -441.252 where: short stacking energy: -167.741 Base-Backbone interact. energy: 0.257 local terms energy: -173.605488 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -601.022655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.022655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.465386 (E_RNA) where: Base-Base interactions energy: -430.591 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.001 local terms energy: -170.873889 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -52.853 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: 266 Temperature: 1.000000 Total energy: -587.279054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.279054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383075 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.003 local terms energy: -156.445661 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -587.954401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.954401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.145658 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.029 local terms energy: -161.888595 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -565.845456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.845456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.351221 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.042 local terms energy: -146.856229 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -571.178291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.178291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340134 (E_RNA) where: Base-Base interactions energy: -427.859 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.002 local terms energy: -143.652053 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -572.368026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.368026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.663840 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.044 local terms energy: -156.191820 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -545.343684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.343684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.058971 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.002 local terms energy: -137.883772 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -488.886298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.886298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.355683 (E_RNA) where: Base-Base interactions energy: -362.045 where: short stacking energy: -130.545 Base-Backbone interact. energy: 5.284 local terms energy: -133.118876 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -460.590246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.590246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.111660 (E_RNA) where: Base-Base interactions energy: -350.898 where: short stacking energy: -123.912 Base-Backbone interact. energy: -1.367 local terms energy: -109.846948 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -31.641 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: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -604.771606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.771606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.970625 (E_RNA) where: Base-Base interactions energy: -447.669 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.000 local terms energy: -157.301683 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -600.498639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.498639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.583183 (E_RNA) where: Base-Base interactions energy: -445.461 where: short stacking energy: -167.337 Base-Backbone interact. energy: 0.405 local terms energy: -155.527357 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -47.914 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: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -587.698705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.802089 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -165.620 Base-Backbone interact. energy: 0.007 local terms energy: -149.876544 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -594.929880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.929880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.133040 (E_RNA) where: Base-Base interactions energy: -439.584 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.004 local terms energy: -155.545125 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -573.922606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359549 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.160 local terms energy: -146.386413 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -564.251724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.251724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.535222 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.002 local terms energy: -144.307973 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -50.272 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: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -559.888066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.888066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.526517 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.001 local terms energy: -139.462791 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -531.453094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.453094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.866543 (E_RNA) where: Base-Base interactions energy: -396.799 where: short stacking energy: -146.509 Base-Backbone interact. energy: -0.028 local terms energy: -135.039443 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -475.900141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.900141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.702433 (E_RNA) where: Base-Base interactions energy: -338.309 where: short stacking energy: -133.797 Base-Backbone interact. energy: -0.021 local terms energy: -141.534262 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -488.226526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.226526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.582046 (E_RNA) where: Base-Base interactions energy: -358.865 where: short stacking energy: -130.317 Base-Backbone interact. energy: -1.794 local terms energy: -129.922864 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -611.634716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.634716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.856288 (E_RNA) where: Base-Base interactions energy: -450.681 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.239 local terms energy: -161.013427 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -584.532795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.882043 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -158.341 Base-Backbone interact. energy: -0.002 local terms energy: -155.033101 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.384 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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -587.940919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.940919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.149202 (E_RNA) where: Base-Base interactions energy: -426.888 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.041 local terms energy: -163.487970 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -588.545989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.545989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.646165 (E_RNA) where: Base-Base interactions energy: -434.558 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.290 local terms energy: -153.797578 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -577.966859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.966859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330233 (E_RNA) where: Base-Base interactions energy: -420.382 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.007 local terms energy: -157.941155 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -51.488 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: 268 Temperature: 1.150000 Total energy: -565.561915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.561915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.924402 (E_RNA) where: Base-Base interactions energy: -411.560 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.001 local terms energy: -154.363859 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -541.188882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.188882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.461974 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -147.200 Base-Backbone interact. energy: 0.945 local terms energy: -149.272577 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -553.649105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.649105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.381291 (E_RNA) where: Base-Base interactions energy: -404.928 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.546 local terms energy: -148.906915 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -46.625 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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -503.117108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.117108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.374771 (E_RNA) where: Base-Base interactions energy: -378.467 where: short stacking energy: -140.191 Base-Backbone interact. energy: 1.565 local terms energy: -130.472024 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 4.258 (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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -460.946946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.946946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.807704 (E_RNA) where: Base-Base interactions energy: -350.083 where: short stacking energy: -131.233 Base-Backbone interact. energy: -0.034 local terms energy: -115.583864 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -601.991887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.991887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.179706 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.000 local terms energy: -168.567041 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -51.078 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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -592.499391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.499391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.106389 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.240 local terms energy: -160.897918 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -588.432869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.432869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.588341 (E_RNA) where: Base-Base interactions energy: -430.438 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.001 local terms energy: -158.148650 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -582.826237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.826237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.138605 (E_RNA) where: Base-Base interactions energy: -431.205 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.003 local terms energy: -152.481652 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -588.598481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.864167 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.082 local terms energy: -158.544473 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -574.324875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.324875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.879458 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.000 local terms energy: -144.669266 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -533.816515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.816515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.878037 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.029 local terms energy: -138.147602 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -539.817025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.817025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.200373 (E_RNA) where: Base-Base interactions energy: -400.971 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.413 local terms energy: -138.816607 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -46.493 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: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -505.890976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.890976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.119870 (E_RNA) where: Base-Base interactions energy: -385.589 where: short stacking energy: -140.219 Base-Backbone interact. energy: 1.780 local terms energy: -122.310697 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -486.128460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.128460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.966114 (E_RNA) where: Base-Base interactions energy: -357.982 where: short stacking energy: -134.812 Base-Backbone interact. energy: -0.014 local terms energy: -129.969958 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 1.838 (S_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: 270 Temperature: 0.900000 Total energy: -600.236232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.236232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.355918 (E_RNA) where: Base-Base interactions energy: -442.271 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.008 local terms energy: -158.408479 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -604.162110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.162110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.479351 (E_RNA) where: Base-Base interactions energy: -445.900 where: short stacking energy: -175.630 Base-Backbone interact. energy: -0.000 local terms energy: -159.218358 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -596.591353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.591353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929606 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -166.222 Base-Backbone interact. energy: 0.089 local terms energy: -166.080160 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -586.657000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.657000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.058727 (E_RNA) where: Base-Base interactions energy: -431.189 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.008 local terms energy: -155.861192 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -579.727669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.727669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.988672 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.002 local terms energy: -158.372494 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -48.389 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: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -577.322777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.322777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683227 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.006 local terms energy: -154.356140 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -556.007086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304853 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.007 local terms energy: -140.427955 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -46.208 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: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -522.766155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.766155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.410504 (E_RNA) where: Base-Base interactions energy: -393.996 where: short stacking energy: -145.559 Base-Backbone interact. energy: -0.146 local terms energy: -129.268733 where: bonds (distance) C4'-P energy: -8.455 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -492.580537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.580537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.883714 (E_RNA) where: Base-Base interactions energy: -366.321 where: short stacking energy: -128.945 Base-Backbone interact. energy: 0.755 local terms energy: -127.317376 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -37.304 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: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -463.931720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.931720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.652753 (E_RNA) where: Base-Base interactions energy: -340.582 where: short stacking energy: -119.209 Base-Backbone interact. energy: -0.211 local terms energy: -127.859951 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -610.252503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.252503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.398374 (E_RNA) where: Base-Base interactions energy: -443.843 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.004 local terms energy: -167.660811 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -597.345107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.345107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.713899 (E_RNA) where: Base-Base interactions energy: -434.483 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.001 local terms energy: -163.613767 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -590.549568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.549568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.803296 (E_RNA) where: Base-Base interactions energy: -433.797 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.003 local terms energy: -157.003268 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.202 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: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -598.695994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.695994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.937827 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.157 local terms energy: -162.286521 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -579.532980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.804578 (E_RNA) where: Base-Base interactions energy: -431.417 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.014 local terms energy: -148.374064 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -559.491096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.491096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.905734 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.206 local terms energy: -137.100222 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -44.137 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: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -568.457506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.457506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.682079 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.040 local terms energy: -147.871034 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -50.872 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: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -492.471929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.471929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.640885 (E_RNA) where: Base-Base interactions energy: -365.021 where: short stacking energy: -129.498 Base-Backbone interact. energy: -0.575 local terms energy: -128.044432 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -504.268019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.268019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.467712 (E_RNA) where: Base-Base interactions energy: -379.582 where: short stacking energy: -144.557 Base-Backbone interact. energy: 0.444 local terms energy: -127.330469 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 2.200 (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: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -454.752769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.752769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.240899 (E_RNA) where: Base-Base interactions energy: -325.184 where: short stacking energy: -125.587 Base-Backbone interact. energy: -0.041 local terms energy: -134.206036 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -602.074225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.074225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.274041 (E_RNA) where: Base-Base interactions energy: -436.782 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.001 local terms energy: -165.491378 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.244 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: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -609.690973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.690973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.953465 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.000 local terms energy: -172.004565 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -603.499629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.594879 (E_RNA) where: Base-Base interactions energy: -438.820 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.001 local terms energy: -164.773387 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.024 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -591.346925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.346925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.693626 (E_RNA) where: Base-Base interactions energy: -430.206 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.004 local terms energy: -161.483893 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -50.316 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -574.900166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.900166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.039797 (E_RNA) where: Base-Base interactions energy: -416.343 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.007 local terms energy: -158.690240 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -48.139 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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -551.229621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.229621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.439135 (E_RNA) where: Base-Base interactions energy: -415.441 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.003 local terms energy: -135.994421 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -47.049 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: 272 Temperature: 1.200000 Total energy: -570.444786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.444786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.087705 (E_RNA) where: Base-Base interactions energy: -424.498 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.023 local terms energy: -146.566772 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -513.501759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.501759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.820139 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -144.405 Base-Backbone interact. energy: 2.016 local terms energy: -128.500608 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -514.910806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.910806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.358335 (E_RNA) where: Base-Base interactions energy: -385.089 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.276 local terms energy: -130.993256 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -492.421129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.421129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.780221 (E_RNA) where: Base-Base interactions energy: -367.731 where: short stacking energy: -139.266 Base-Backbone interact. energy: -0.142 local terms energy: -130.907100 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -604.652652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.652652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.880373 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -175.405 Base-Backbone interact. energy: -0.001 local terms energy: -160.568734 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -601.952376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.952376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.122824 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.290 local terms energy: -170.252840 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -594.533774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.533774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.742857 (E_RNA) where: Base-Base interactions energy: -447.826 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.001 local terms energy: -146.915550 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -49.935 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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -584.250934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.250934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.448211 (E_RNA) where: Base-Base interactions energy: -432.277 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.003 local terms energy: -152.167729 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.554 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -572.388239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.388239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.667487 (E_RNA) where: Base-Base interactions energy: -416.303 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.002 local terms energy: -156.363028 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -577.384085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.384085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.911436 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.000 local terms energy: -163.084577 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -549.468405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.774566 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.015 local terms energy: -146.529908 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -45.107 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: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -517.330414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.330414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.179595 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -142.308 Base-Backbone interact. energy: 0.201 local terms energy: -124.921562 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -491.546202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.546202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.107254 (E_RNA) where: Base-Base interactions energy: -365.304 where: short stacking energy: -132.352 Base-Backbone interact. energy: -1.617 local terms energy: -126.186806 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -502.396317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.396317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.374233 (E_RNA) where: Base-Base interactions energy: -379.618 where: short stacking energy: -141.915 Base-Backbone interact. energy: -0.176 local terms energy: -124.579764 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -603.392865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.392865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.597843 (E_RNA) where: Base-Base interactions energy: -439.723 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.002 local terms energy: -164.091070 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -593.947732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.947732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.100312 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.000 local terms energy: -162.245973 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -51.244 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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -592.940935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.940935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.029006 (E_RNA) where: Base-Base interactions energy: -434.284 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.050 local terms energy: -158.694597 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -49.619 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: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -594.567278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.567278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.603583 (E_RNA) where: Base-Base interactions energy: -434.392 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.001 local terms energy: -160.799690 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -594.816841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.816841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.986408 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.173 local terms energy: -159.883166 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -579.500938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.500938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.648192 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.001 local terms energy: -153.917632 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -512.743596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.743596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.954427 (E_RNA) where: Base-Base interactions energy: -389.494 where: short stacking energy: -140.838 Base-Backbone interact. energy: 2.751 local terms energy: -126.211314 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -549.658538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.658538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.351477 (E_RNA) where: Base-Base interactions energy: -420.868 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.012 local terms energy: -129.471083 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -551.448507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.448507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.837728 (E_RNA) where: Base-Base interactions energy: -402.684 where: short stacking energy: -157.731 Base-Backbone interact. energy: 0.366 local terms energy: -149.519638 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -475.523187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.523187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.865721 (E_RNA) where: Base-Base interactions energy: -353.862 where: short stacking energy: -131.615 Base-Backbone interact. energy: 0.349 local terms energy: -123.352602 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -612.741748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.741748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.893793 (E_RNA) where: Base-Base interactions energy: -443.416 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.000 local terms energy: -170.965103 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -605.681040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.681040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.110542 (E_RNA) where: Base-Base interactions energy: -437.209 where: short stacking energy: -173.430 Base-Backbone interact. energy: -0.006 local terms energy: -169.047863 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -590.891047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.891047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.178298 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.004 local terms energy: -163.734257 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -593.048416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.048416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.244711 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.009 local terms energy: -164.050215 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -580.012275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.012275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.329337 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.002 local terms energy: -153.282402 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -577.993872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.993872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.393698 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.165 local terms energy: -155.649195 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -47.579 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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -510.989788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.989788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.289142 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -143.060 Base-Backbone interact. energy: 1.244 local terms energy: -128.853565 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -561.565553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.565553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.861526 (E_RNA) where: Base-Base interactions energy: -421.379 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.001 local terms energy: -140.481257 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -553.191992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.191992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.373573 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.060 local terms energy: -133.887424 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -463.158663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.158663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.464121 (E_RNA) where: Base-Base interactions energy: -357.698 where: short stacking energy: -129.204 Base-Backbone interact. energy: -0.471 local terms energy: -108.294792 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -600.481889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.481889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.674494 (E_RNA) where: Base-Base interactions energy: -438.904 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.289 local terms energy: -161.695411 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -599.852116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.852116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020949 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.003 local terms energy: -161.798863 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -592.554930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.554930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.710903 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.042 local terms energy: -172.213242 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -582.787547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.787547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980951 (E_RNA) where: Base-Base interactions energy: -440.456 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.360 local terms energy: -142.164159 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -49.072 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: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -581.583393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.583393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.728022 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.003 local terms energy: -158.821095 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -579.112837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.112837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.192233 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.419 local terms energy: -152.247172 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -564.489835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.489835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.999843 (E_RNA) where: Base-Base interactions energy: -420.339 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.012 local terms energy: -144.647951 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -48.553 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: 276 Temperature: 1.250000 Total energy: -507.749516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.749516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.316837 (E_RNA) where: Base-Base interactions energy: -378.654 where: short stacking energy: -140.050 Base-Backbone interact. energy: 0.358 local terms energy: -130.020335 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -36.437 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: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -524.240900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.240900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.534094 (E_RNA) where: Base-Base interactions energy: -394.171 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.167 local terms energy: -130.196175 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -467.451368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.451368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.847116 (E_RNA) where: Base-Base interactions energy: -357.687 where: short stacking energy: -128.327 Base-Backbone interact. energy: 1.246 local terms energy: -111.406086 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -31.808 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: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -591.876311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.876311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.019204 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.002 local terms energy: -156.180414 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -604.209709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.209709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.468579 (E_RNA) where: Base-Base interactions energy: -444.846 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.082 local terms energy: -159.540843 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -51.898 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: 277 Temperature: 1.000000 Total energy: -596.039351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.039351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.199887 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.000 local terms energy: -168.177380 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -585.846271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.846271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100078 (E_RNA) where: Base-Base interactions energy: -431.933 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.042 local terms energy: -154.124341 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.455 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: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -580.997463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.997463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.161720 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.006 local terms energy: -150.316907 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -571.571210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.571210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.837724 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.242 local terms energy: -149.843329 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -50.834 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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -560.803815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.803815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.019323 (E_RNA) where: Base-Base interactions energy: -416.118 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.054 local terms energy: -144.847622 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -50.276 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: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -553.420195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.420195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.602043 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.000 local terms energy: -139.028073 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -497.638566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.638566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.896371 (E_RNA) where: Base-Base interactions energy: -364.429 where: short stacking energy: -134.556 Base-Backbone interact. energy: 1.918 local terms energy: -136.385332 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -39.911 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: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -476.879948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.879948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.559352 (E_RNA) where: Base-Base interactions energy: -370.620 where: short stacking energy: -130.440 Base-Backbone interact. energy: 0.998 local terms energy: -107.937488 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -609.821086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.821086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.164309 (E_RNA) where: Base-Base interactions energy: -442.468 where: short stacking energy: -173.986 Base-Backbone interact. energy: -0.244 local terms energy: -167.452288 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -51.363 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: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -592.054435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.054435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.393461 (E_RNA) where: Base-Base interactions energy: -425.859 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.001 local terms energy: -166.822472 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -592.106471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.106471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.182693 (E_RNA) where: Base-Base interactions energy: -434.089 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.001 local terms energy: -158.198890 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -591.624991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.624991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151058 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.005 local terms energy: -151.636694 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -573.526197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.526197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.137561 (E_RNA) where: Base-Base interactions energy: -418.985 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.212 local terms energy: -154.940907 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -563.953528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.413608 (E_RNA) where: Base-Base interactions energy: -412.510 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.002 local terms energy: -151.902414 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -578.054113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.054113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.607397 (E_RNA) where: Base-Base interactions energy: -416.823 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.000 local terms energy: -161.784026 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.704 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: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -540.898721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.898721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.128952 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.001 local terms energy: -141.286966 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -49.769 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -504.313104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.313104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.928569 (E_RNA) where: Base-Base interactions energy: -378.287 where: short stacking energy: -138.398 Base-Backbone interact. energy: 4.112 local terms energy: -131.753979 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -481.439484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.439484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.450781 (E_RNA) where: Base-Base interactions energy: -363.064 where: short stacking energy: -138.592 Base-Backbone interact. energy: -0.676 local terms energy: -122.711587 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -608.392450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.392450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.470055 (E_RNA) where: Base-Base interactions energy: -441.424 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.000 local terms energy: -167.045995 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.786 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: 279 Temperature: 0.950000 Total energy: -599.009150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.009150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.132345 (E_RNA) where: Base-Base interactions energy: -435.602 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.000 local terms energy: -163.530190 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -50.188 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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -596.876333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.876333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.973905 (E_RNA) where: Base-Base interactions energy: -437.079 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.001 local terms energy: -160.420033 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -581.315931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.315931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.573501 (E_RNA) where: Base-Base interactions energy: -428.799 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.294 local terms energy: -152.917155 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -581.643572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.643572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234974 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.001 local terms energy: -159.137336 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -574.746234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.746234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.176667 (E_RNA) where: Base-Base interactions energy: -421.014 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.042 local terms energy: -154.121065 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -546.443218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.443218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.858954 (E_RNA) where: Base-Base interactions energy: -407.162 where: short stacking energy: -156.897 Base-Backbone interact. energy: -0.002 local terms energy: -139.694979 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -513.214057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.214057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.089940 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -136.881 Base-Backbone interact. energy: 0.619 local terms energy: -133.691501 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -566.755787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.755787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.842974 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.008 local terms energy: -151.034833 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -480.846282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.846282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.377512 (E_RNA) where: Base-Base interactions energy: -352.671 where: short stacking energy: -136.400 Base-Backbone interact. energy: 1.970 local terms energy: -131.676624 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -605.695996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.695996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.880161 (E_RNA) where: Base-Base interactions energy: -445.099 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.001 local terms energy: -160.780673 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -49.372 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: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -609.922203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.922203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.488202 (E_RNA) where: Base-Base interactions energy: -444.103 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.001 local terms energy: -166.384182 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -50.734 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: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -589.272432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.272432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.795897 (E_RNA) where: Base-Base interactions energy: -427.347 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.212 local terms energy: -162.236951 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -578.131698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.131698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.345554 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.001 local terms energy: -147.829412 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -591.316194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.316194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.673838 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.002 local terms energy: -156.854133 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -579.777476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.777476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.071768 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.221 local terms energy: -149.337891 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -52.967 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -555.110919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.110919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.306404 (E_RNA) where: Base-Base interactions energy: -406.056 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.003 local terms energy: -149.738338 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -493.927955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.927955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.053682 (E_RNA) where: Base-Base interactions energy: -364.242 where: short stacking energy: -137.935 Base-Backbone interact. energy: -0.022 local terms energy: -131.789696 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -554.391848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.391848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.587581 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.011 local terms energy: -135.041054 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -48.525 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: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -502.344506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.344506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.680247 (E_RNA) where: Base-Base interactions energy: -373.092 where: short stacking energy: -136.925 Base-Backbone interact. energy: 3.533 local terms energy: -137.121584 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 4.336 (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: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -595.044304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.044304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.197327 (E_RNA) where: Base-Base interactions energy: -439.886 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.002 local terms energy: -155.308562 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -602.306078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.306078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.457681 (E_RNA) where: Base-Base interactions energy: -440.415 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.001 local terms energy: -162.041649 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -48.792 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: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -599.161023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.161023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325082 (E_RNA) where: Base-Base interactions energy: -444.843 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.001 local terms energy: -154.481814 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -582.018685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.018685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.290351 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.000 local terms energy: -156.767123 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.830 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: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -577.315449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.628785 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.249 local terms energy: -153.792229 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -578.496252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.496252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.684497 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.001 local terms energy: -148.587961 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -562.386101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.386101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.657529 (E_RNA) where: Base-Base interactions energy: -413.135 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.013 local terms energy: -149.509274 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -561.550215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.550215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.236112 (E_RNA) where: Base-Base interactions energy: -426.419 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.020 local terms energy: -135.796943 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -493.104517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.104517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.557935 (E_RNA) where: Base-Base interactions energy: -374.075 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.672 local terms energy: -122.810470 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -463.201356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.201356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.445563 (E_RNA) where: Base-Base interactions energy: -350.868 where: short stacking energy: -126.479 Base-Backbone interact. energy: 2.474 local terms energy: -119.051542 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 4.244 (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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -610.773434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.773434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.008949 (E_RNA) where: Base-Base interactions energy: -442.921 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.001 local terms energy: -168.086096 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -594.195761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.195761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.412068 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.003 local terms energy: -160.891740 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -594.953073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.953073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219562 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.001 local terms energy: -161.018065 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -49.021 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -576.200075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.200075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.727968 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.006 local terms energy: -158.116829 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -584.421994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.421994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.634795 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.217 local terms energy: -159.143641 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -577.579384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.651987 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -161.517 Base-Backbone interact. energy: 0.725 local terms energy: -157.160008 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -49.173 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: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -558.913333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.913333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.085797 (E_RNA) where: Base-Base interactions energy: -419.268 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.122 local terms energy: -139.696387 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -550.511083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.511083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.327141 (E_RNA) where: Base-Base interactions energy: -403.138 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.788 local terms energy: -147.401137 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -483.272711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.272711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.434108 (E_RNA) where: Base-Base interactions energy: -351.388 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.030 local terms energy: -135.015963 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -460.962557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.962557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.640895 (E_RNA) where: Base-Base interactions energy: -337.894 where: short stacking energy: -120.770 Base-Backbone interact. energy: 0.393 local terms energy: -129.140152 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -607.805503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.805503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.984640 (E_RNA) where: Base-Base interactions energy: -439.784 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.001 local terms energy: -168.199811 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -593.803263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183920 (E_RNA) where: Base-Base interactions energy: -428.724 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.042 local terms energy: -166.879351 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -592.137538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.137538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.282196 (E_RNA) where: Base-Base interactions energy: -430.666 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.041 local terms energy: -161.575170 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -50.814 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: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -582.005566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.005566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227212 (E_RNA) where: Base-Base interactions energy: -427.688 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.002 local terms energy: -154.536907 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -574.783130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.783130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920173 (E_RNA) where: Base-Base interactions energy: -427.367 where: short stacking energy: -164.119 Base-Backbone interact. energy: 0.951 local terms energy: -148.503665 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -578.404258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.404258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.447303 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.005 local terms energy: -153.760183 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -581.891954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.891954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.059420 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.001 local terms energy: -156.963481 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -49.146 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: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -530.439297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.439297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.104541 (E_RNA) where: Base-Base interactions energy: -399.364 where: short stacking energy: -151.278 Base-Backbone interact. energy: 1.750 local terms energy: -133.490809 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -459.647333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.647333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.328283 (E_RNA) where: Base-Base interactions energy: -324.731 where: short stacking energy: -127.269 Base-Backbone interact. energy: -0.116 local terms energy: -143.480680 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 8.681 (S_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: 283 Temperature: 1.350000 Total energy: -480.080782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.080782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.606297 (E_RNA) where: Base-Base interactions energy: -349.600 where: short stacking energy: -128.102 Base-Backbone interact. energy: -2.185 local terms energy: -133.821746 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 5.526 (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: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -612.547439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.547439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.783991 (E_RNA) where: Base-Base interactions energy: -446.460 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.011 local terms energy: -166.312755 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.262 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: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -599.368861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.368861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.622769 (E_RNA) where: Base-Base interactions energy: -441.029 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.003 local terms energy: -158.755079 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -596.565207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.565207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.886608 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.001 local terms energy: -163.408924 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.147 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: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -583.220346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.220346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390990 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.001 local terms energy: -155.233342 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -582.676357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.676357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.168392 (E_RNA) where: Base-Base interactions energy: -429.373 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.000 local terms energy: -153.795033 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -49.305 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: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -573.593277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.593277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.656770 (E_RNA) where: Base-Base interactions energy: -421.924 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.001 local terms energy: -151.731481 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -553.584674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.346784 (E_RNA) where: Base-Base interactions energy: -404.736 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.000 local terms energy: -149.610559 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.058 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: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -560.659522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.659522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935671 (E_RNA) where: Base-Base interactions energy: -411.261 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.063 local terms energy: -150.025899 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -490.258999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.258999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.238453 (E_RNA) where: Base-Base interactions energy: -365.620 where: short stacking energy: -126.700 Base-Backbone interact. energy: -0.563 local terms energy: -128.055151 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -452.034109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.034109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.286508 (E_RNA) where: Base-Base interactions energy: -335.524 where: short stacking energy: -131.916 Base-Backbone interact. energy: 0.218 local terms energy: -119.980642 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -612.008867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.008867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.250458 (E_RNA) where: Base-Base interactions energy: -450.538 where: short stacking energy: -174.352 Base-Backbone interact. energy: -0.000 local terms energy: -161.712541 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -51.891 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: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -610.343496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.343496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.483452 (E_RNA) where: Base-Base interactions energy: -443.937 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.007 local terms energy: -166.540057 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -594.477704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.477704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.596816 (E_RNA) where: Base-Base interactions energy: -436.799 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.001 local terms energy: -158.366109 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -581.392267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.392267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.121611 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.005 local terms energy: -158.419776 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.729 (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: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -581.208393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.377433 (E_RNA) where: Base-Base interactions energy: -424.122 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.575 local terms energy: -156.679751 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -583.166523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.166523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411910 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.000 local terms energy: -150.527235 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -551.057917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.057917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.560677 (E_RNA) where: Base-Base interactions energy: -406.555 where: short stacking energy: -151.803 Base-Backbone interact. energy: -0.001 local terms energy: -145.004203 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -45.117 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: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -555.198956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.198956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.463875 (E_RNA) where: Base-Base interactions energy: -412.370 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.048 local terms energy: -143.045900 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -48.131 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: 285 Temperature: 1.300000 Total energy: -494.671670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.671670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.615642 (E_RNA) where: Base-Base interactions energy: -366.667 where: short stacking energy: -135.297 Base-Backbone interact. energy: 0.003 local terms energy: -128.950920 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -455.033671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.033671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.004141 (E_RNA) where: Base-Base interactions energy: -342.630 where: short stacking energy: -122.702 Base-Backbone interact. energy: 1.690 local terms energy: -118.064228 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -603.862449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.862449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.060189 (E_RNA) where: Base-Base interactions energy: -444.037 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.001 local terms energy: -160.022407 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -50.246 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: 286 Temperature: 0.950000 Total energy: -601.789712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.789712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.912516 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.005 local terms energy: -159.606138 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.368 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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -595.194405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.194405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.369669 (E_RNA) where: Base-Base interactions energy: -434.407 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.001 local terms energy: -161.735601 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -577.411875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.411875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.688666 (E_RNA) where: Base-Base interactions energy: -429.597 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.001 local terms energy: -148.839260 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -581.699248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.699248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.830012 (E_RNA) where: Base-Base interactions energy: -426.305 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.003 local terms energy: -155.521679 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -47.779 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -569.714107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.714107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519430 (E_RNA) where: Base-Base interactions energy: -414.910 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.181 local terms energy: -155.428120 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.480 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -558.646361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.646361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.874306 (E_RNA) where: Base-Base interactions energy: -414.330 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.001 local terms energy: -144.542660 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -548.941323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.315444 (E_RNA) where: Base-Base interactions energy: -404.491 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.247 local terms energy: -144.577815 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -514.323570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.323570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.581393 (E_RNA) where: Base-Base interactions energy: -378.451 where: short stacking energy: -138.137 Base-Backbone interact. energy: 0.454 local terms energy: -136.584131 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -39.699 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: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -492.938477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.938477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.184053 (E_RNA) where: Base-Base interactions energy: -358.552 where: short stacking energy: -130.450 Base-Backbone interact. energy: -0.010 local terms energy: -136.622162 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -608.260329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.260329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.540337 (E_RNA) where: Base-Base interactions energy: -445.080 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.000 local terms energy: -164.796319 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -603.437072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.437072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.481676 (E_RNA) where: Base-Base interactions energy: -441.180 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.001 local terms energy: -162.300208 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -589.372545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.372545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541908 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.280 local terms energy: -152.750985 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -583.759693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.759693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305177 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.001 local terms energy: -158.604425 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -581.295489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.295489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.395352 (E_RNA) where: Base-Base interactions energy: -425.775 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.002 local terms energy: -155.618547 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -556.509502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.509502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.804165 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.006 local terms energy: -148.280346 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -570.216833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.216833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321250 (E_RNA) where: Base-Base interactions energy: -409.458 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.002 local terms energy: -160.861208 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.354 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: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -541.946187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.946187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.406759 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.012 local terms energy: -128.932195 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -495.926530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.926530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.500822 (E_RNA) where: Base-Base interactions energy: -378.494 where: short stacking energy: -140.470 Base-Backbone interact. energy: -1.401 local terms energy: -116.605637 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -38.330 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: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -536.960183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.960183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.535763 (E_RNA) where: Base-Base interactions energy: -406.721 where: short stacking energy: -155.080 Base-Backbone interact. energy: -0.007 local terms energy: -130.807803 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -45.783 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: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -616.053689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.053689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.216571 (E_RNA) where: Base-Base interactions energy: -445.370 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.616 local terms energy: -170.230679 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -595.486328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.486328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.972765 (E_RNA) where: Base-Base interactions energy: -434.236 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.075 local terms energy: -162.683984 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -596.883808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.883808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.143295 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.041 local terms energy: -161.640369 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -586.866276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.866276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092121 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.001 local terms energy: -158.858872 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -49.186 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: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -566.562203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.562203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.693426 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.004 local terms energy: -149.842794 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -47.714 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -571.693103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.693103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.961042 (E_RNA) where: Base-Base interactions energy: -417.650 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.622 local terms energy: -154.366865 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -542.031590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.031590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.210857 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.028 local terms energy: -140.215286 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -570.867348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.867348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.089075 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.021 local terms energy: -142.528970 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -567.731563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.731563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.286381 (E_RNA) where: Base-Base interactions energy: -424.451 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.293 local terms energy: -143.542661 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -49.262 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: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -491.980176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.980176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.004005 (E_RNA) where: Base-Base interactions energy: -373.832 where: short stacking energy: -138.755 Base-Backbone interact. energy: 3.973 local terms energy: -123.144562 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -610.513416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.513416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.583001 (E_RNA) where: Base-Base interactions energy: -442.573 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.012 local terms energy: -167.997667 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -602.829767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.226575 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.003 local terms energy: -168.130273 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -589.688850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.688850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.203158 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.010 local terms energy: -161.249453 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.935 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: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -596.080104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.080104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.207797 (E_RNA) where: Base-Base interactions energy: -435.524 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.001 local terms energy: -160.683202 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -23.755 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: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -564.113219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.113219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.280568 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -155.607 Base-Backbone interact. energy: -0.123 local terms energy: -143.930209 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -45.648 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -569.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156111 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.004 local terms energy: -143.352135 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -556.548592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.548592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.949800 (E_RNA) where: Base-Base interactions energy: -421.140 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.028 local terms energy: -137.940520 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -561.676995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.676995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.397323 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.003 local terms energy: -157.508457 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -549.065120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.065120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.325266 (E_RNA) where: Base-Base interactions energy: -408.164 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.001 local terms energy: -141.377646 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -498.010616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.010616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.673747 (E_RNA) where: Base-Base interactions energy: -365.127 where: short stacking energy: -135.939 Base-Backbone interact. energy: 0.157 local terms energy: -133.702931 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -604.493182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.493182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.712128 (E_RNA) where: Base-Base interactions energy: -439.589 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.000 local terms energy: -165.122448 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -595.307538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.307538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.465386 (E_RNA) where: Base-Base interactions energy: -439.564 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.042 local terms energy: -160.009900 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -599.003217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.003217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.420904 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.001 local terms energy: -168.745989 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -51.761 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: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -588.135082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.135082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.441014 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.125 local terms energy: -153.596474 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -575.035230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.035230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.355855 (E_RNA) where: Base-Base interactions energy: -414.066 where: short stacking energy: -154.532 Base-Backbone interact. energy: -0.458 local terms energy: -160.831427 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -566.088212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.088212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.216730 (E_RNA) where: Base-Base interactions energy: -418.790 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.042 local terms energy: -147.384906 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.067 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -571.910186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.910186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.307651 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.006 local terms energy: -153.449625 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -547.436642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.436642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.912755 (E_RNA) where: Base-Base interactions energy: -418.657 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.013 local terms energy: -130.783114 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -549.816647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.707952 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.068 local terms energy: -144.463268 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -46.512 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -472.413317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.413317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.588652 (E_RNA) where: Base-Base interactions energy: -363.648 where: short stacking energy: -130.193 Base-Backbone interact. energy: 1.535 local terms energy: -113.474776 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 3.175 (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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -604.880059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.880059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.006996 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.000 local terms energy: -173.322377 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -595.621840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675533 (E_RNA) where: Base-Base interactions energy: -436.530 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.003 local terms energy: -159.142464 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -47.902 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: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -591.812384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.812384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.936754 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.007 local terms energy: -161.698195 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -588.228194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.481818 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.167 local terms energy: -162.035169 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -584.746471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.746471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070977 (E_RNA) where: Base-Base interactions energy: -425.578 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.018 local terms energy: -159.474539 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -573.018538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.018538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.228516 (E_RNA) where: Base-Base interactions energy: -414.552 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.001 local terms energy: -160.894050 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -562.695948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.695948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.911052 (E_RNA) where: Base-Base interactions energy: -415.462 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.001 local terms energy: -147.448051 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -47.490 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: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -547.638966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.638966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.950263 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.002 local terms energy: -141.940489 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -541.170012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.170012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.490149 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.037 local terms energy: -139.990909 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -475.848770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.848770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.913912 (E_RNA) where: Base-Base interactions energy: -350.235 where: short stacking energy: -123.293 Base-Backbone interact. energy: 2.697 local terms energy: -132.376115 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -609.180157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.180157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.350018 (E_RNA) where: Base-Base interactions energy: -440.988 where: short stacking energy: -173.951 Base-Backbone interact. energy: -0.003 local terms energy: -168.358616 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -593.559763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.559763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.693430 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.001 local terms energy: -160.999371 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -596.442758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.442758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.801346 (E_RNA) where: Base-Base interactions energy: -433.325 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.032 local terms energy: -163.444475 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -51.930 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: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -591.729052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.729052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.053972 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.000 local terms energy: -155.164985 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -583.228287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.228287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.487577 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.052 local terms energy: -156.547243 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -583.719940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.719940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.003129 (E_RNA) where: Base-Base interactions energy: -424.741 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.000 local terms energy: -159.261257 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -50.349 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: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -551.080314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.080314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.324349 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.017 local terms energy: -131.334310 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -45.936 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: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -576.882633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.018522 (E_RNA) where: Base-Base interactions energy: -426.871 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.002 local terms energy: -150.146146 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -50.275 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: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -486.402168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.402168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.833751 (E_RNA) where: Base-Base interactions energy: -359.586 where: short stacking energy: -132.675 Base-Backbone interact. energy: 1.041 local terms energy: -128.288465 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -532.245512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.245512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.623063 (E_RNA) where: Base-Base interactions energy: -397.931 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.006 local terms energy: -134.714139 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -609.549748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.549748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.585013 (E_RNA) where: Base-Base interactions energy: -446.551 where: short stacking energy: -173.558 Base-Backbone interact. energy: -0.049 local terms energy: -162.985031 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -597.989603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.989603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.119779 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.123 local terms energy: -165.149519 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -48.547 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: 293 Temperature: 1.000000 Total energy: -587.675094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.675094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.919077 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.412 local terms energy: -159.667749 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.238 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: 293 Temperature: 1.050000 Total energy: -588.778246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.778246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.271323 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.001 local terms energy: -156.133762 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -578.975005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.975005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.061577 (E_RNA) where: Base-Base interactions energy: -421.556 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.001 local terms energy: -157.504639 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -49.646 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: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -568.545516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.545516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.914395 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.013 local terms energy: -144.619916 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -564.143710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.143710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.327258 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.002 local terms energy: -146.172672 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -575.095009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.095009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.334873 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.003 local terms energy: -152.393689 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -503.571060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.571060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.312448 (E_RNA) where: Base-Base interactions energy: -371.444 where: short stacking energy: -139.256 Base-Backbone interact. energy: 2.179 local terms energy: -135.047224 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -39.223 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: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -546.249349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.249349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.003760 (E_RNA) where: Base-Base interactions energy: -399.951 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.001 local terms energy: -147.051849 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -612.002738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.002738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.168368 (E_RNA) where: Base-Base interactions energy: -438.331 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.176 local terms energy: -173.682443 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -604.993978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.993978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.238908 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.022 local terms energy: -169.319860 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -588.955998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.433103 (E_RNA) where: Base-Base interactions energy: -427.702 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.329 local terms energy: -161.401930 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -585.459941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.459941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701171 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.206 local terms energy: -162.961393 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -51.635 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: 294 Temperature: 1.100000 Total energy: -578.746728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.746728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.846694 (E_RNA) where: Base-Base interactions energy: -433.590 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.008 local terms energy: -146.576017 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -578.705242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.005547 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.005 local terms energy: -153.971897 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -562.124623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.124623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.241033 (E_RNA) where: Base-Base interactions energy: -418.831 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.001 local terms energy: -143.408640 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -568.688980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.688980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.976091 (E_RNA) where: Base-Base interactions energy: -425.124 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.003 local terms energy: -143.849118 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -554.735072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.735072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.249438 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -158.776 Base-Backbone interact. energy: 0.364 local terms energy: -136.936526 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -490.381680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.381680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.309098 (E_RNA) where: Base-Base interactions energy: -360.355 where: short stacking energy: -128.401 Base-Backbone interact. energy: 3.476 local terms energy: -134.430738 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -607.063339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.063339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.109264 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.001 local terms energy: -168.669628 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -51.945 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: 295 Temperature: 0.950000 Total energy: -600.352060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.352060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.393297 (E_RNA) where: Base-Base interactions energy: -433.262 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.003 local terms energy: -167.128554 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -605.506280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.506280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.695680 (E_RNA) where: Base-Base interactions energy: -443.386 where: short stacking energy: -172.507 Base-Backbone interact. energy: -0.001 local terms energy: -166.423953 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -593.405378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.405378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.544614 (E_RNA) where: Base-Base interactions energy: -427.890 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.000 local terms energy: -165.654142 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -583.995251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.676207 (E_RNA) where: Base-Base interactions energy: -417.170 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.001 local terms energy: -167.505407 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -579.033969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.033969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.233354 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.001 local terms energy: -155.062924 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -548.109105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.109105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.861040 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.001 local terms energy: -136.569211 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -556.535540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.535540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.922088 (E_RNA) where: Base-Base interactions energy: -411.495 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.159 local terms energy: -145.766433 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.387 (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: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -561.290589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.290589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.688045 (E_RNA) where: Base-Base interactions energy: -411.089 where: short stacking energy: -160.716 Base-Backbone interact. energy: 0.237 local terms energy: -150.835837 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.688 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: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -506.911640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.911640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.520927 (E_RNA) where: Base-Base interactions energy: -387.023 where: short stacking energy: -144.011 Base-Backbone interact. energy: 3.591 local terms energy: -124.089238 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -39.467 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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -606.919071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.919071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.124045 (E_RNA) where: Base-Base interactions energy: -437.147 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.046 local terms energy: -169.931096 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -597.472693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596912 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.001 local terms energy: -165.528794 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -603.447306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.447306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836554 (E_RNA) where: Base-Base interactions energy: -442.341 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.076 local terms energy: -161.419926 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -52.133 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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -590.075261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.075261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.343754 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.007 local terms energy: -155.402623 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -49.035 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -577.962691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.962691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.381409 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.008 local terms energy: -155.946726 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -565.716974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.716974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.916852 (E_RNA) where: Base-Base interactions energy: -415.505 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.044 local terms energy: -150.368345 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -556.912040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.912040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.348974 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.281 local terms energy: -152.116516 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -48.979 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -555.095809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.095809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.550028 (E_RNA) where: Base-Base interactions energy: -415.132 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.002 local terms energy: -140.416166 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -558.098457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.098457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.707374 (E_RNA) where: Base-Base interactions energy: -403.884 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.011 local terms energy: -154.811937 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -469.250258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.250258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.738362 (E_RNA) where: Base-Base interactions energy: -365.251 where: short stacking energy: -126.871 Base-Backbone interact. energy: -0.475 local terms energy: -105.012490 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -607.744883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.744883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.103076 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.002 local terms energy: -169.222348 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -52.679 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -608.439567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.439567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.089065 (E_RNA) where: Base-Base interactions energy: -442.925 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.043 local terms energy: -166.120540 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -52.169 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: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -585.999522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536290 (E_RNA) where: Base-Base interactions energy: -433.724 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.016 local terms energy: -154.899675 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -592.272059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.272059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.406579 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.006 local terms energy: -164.152842 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -582.673757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.673757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.867696 (E_RNA) where: Base-Base interactions energy: -422.944 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.021 local terms energy: -159.902628 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -51.143 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -562.942097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.942097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.280063 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.239 local terms energy: -146.139817 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -563.090244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.090244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.603481 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.004 local terms energy: -139.106655 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -575.611069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.611069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.776663 (E_RNA) where: Base-Base interactions energy: -420.514 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.033 local terms energy: -155.229205 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -15.740 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: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -548.856479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.856479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.280668 (E_RNA) where: Base-Base interactions energy: -405.090 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.035 local terms energy: -144.156338 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -479.103667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.103667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.782131 (E_RNA) where: Base-Base interactions energy: -364.910 where: short stacking energy: -126.032 Base-Backbone interact. energy: 0.452 local terms energy: -115.324142 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -612.179452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.179452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.543002 (E_RNA) where: Base-Base interactions energy: -444.573 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.001 local terms energy: -167.969136 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -597.177464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.177464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644650 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.010 local terms energy: -167.937383 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -597.953507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.057682 (E_RNA) where: Base-Base interactions energy: -437.061 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.007 local terms energy: -160.989571 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -579.017340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.041557 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.002 local terms energy: -150.515618 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -580.660209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.660209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.768690 (E_RNA) where: Base-Base interactions energy: -428.439 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.002 local terms energy: -152.326915 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -50.097 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: 298 Temperature: 1.150000 Total energy: -576.633196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.633196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.961209 (E_RNA) where: Base-Base interactions energy: -422.230 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.001 local terms energy: -155.677090 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -568.371167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.371167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739560 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.301 local terms energy: -146.004708 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.052 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: 298 Temperature: 1.250000 Total energy: -556.804867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.804867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.130193 (E_RNA) where: Base-Base interactions energy: -420.599 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.003 local terms energy: -136.527914 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -49.235 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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -550.149708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.149708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.310789 (E_RNA) where: Base-Base interactions energy: -407.305 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.241 local terms energy: -142.764736 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.082 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: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -477.401565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.401565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.928994 (E_RNA) where: Base-Base interactions energy: -345.768 where: short stacking energy: -119.752 Base-Backbone interact. energy: -0.086 local terms energy: -135.074930 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -610.208535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.208535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.305687 (E_RNA) where: Base-Base interactions energy: -445.135 where: short stacking energy: -174.637 Base-Backbone interact. energy: 0.597 local terms energy: -165.767515 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.471 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: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -592.170931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.170931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.385805 (E_RNA) where: Base-Base interactions energy: -439.285 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.002 local terms energy: -154.417425 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -602.331491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.331491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.576464 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.041 local terms energy: -169.983213 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -588.214175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.214175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459919 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.007 local terms energy: -159.407813 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.029 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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -568.620669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.620669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072374 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.003 local terms energy: -149.233574 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -583.558224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.558224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800048 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.010 local terms energy: -156.227285 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -51.037 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: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -563.727210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.727210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.980402 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.004 local terms energy: -148.807971 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -562.529936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.529936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.879783 (E_RNA) where: Base-Base interactions energy: -411.828 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.404 local terms energy: -150.647575 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -48.158 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -545.328790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.328790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.746359 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.002 local terms energy: -150.182874 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -47.680 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: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -498.248782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.248782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.007916 (E_RNA) where: Base-Base interactions energy: -366.279 where: short stacking energy: -130.557 Base-Backbone interact. energy: -0.217 local terms energy: -132.511814 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -614.258506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.258506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.395914 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.123 local terms energy: -173.367253 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -52.100 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: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -600.651251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.651251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.823673 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.001 local terms energy: -164.776551 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -589.529619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.529619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.085970 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.280 local terms energy: -158.011895 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -589.977909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.977909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.530272 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.012 local terms energy: -159.805940 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -583.765364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.765364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.129949 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.000 local terms energy: -158.612013 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -51.461 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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -559.360976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.360976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.910487 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.003 local terms energy: -143.880022 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -561.032477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.032477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.879422 (E_RNA) where: Base-Base interactions energy: -413.746 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.002 local terms energy: -148.132213 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -551.382322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.382322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.660599 (E_RNA) where: Base-Base interactions energy: -410.745 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.158 local terms energy: -140.757942 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -499.068598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.068598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.005053 (E_RNA) where: Base-Base interactions energy: -388.433 where: short stacking energy: -145.754 Base-Backbone interact. energy: 0.167 local terms energy: -111.739454 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -36.687 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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -532.471118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.471118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.506799 (E_RNA) where: Base-Base interactions energy: -406.990 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.009 local terms energy: -126.508570 where: bonds (distance) C4'-P energy: -8.595 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -607.370958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.370958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.617437 (E_RNA) where: Base-Base interactions energy: -439.570 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.029 local terms energy: -168.017526 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -603.320577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.320577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.408384 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.291 local terms energy: -171.607336 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -593.929939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.929939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.148479 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.001 local terms energy: -161.850545 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -588.238639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.238639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697336 (E_RNA) where: Base-Base interactions energy: -425.898 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.001 local terms energy: -162.797876 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -578.071044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.071044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.333973 (E_RNA) where: Base-Base interactions energy: -423.425 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.007 local terms energy: -154.901940 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.576 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: 301 Temperature: 1.150000 Total energy: -574.940783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.940783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245895 (E_RNA) where: Base-Base interactions energy: -421.260 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.701 local terms energy: -153.284316 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -546.626961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.626961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.932690 (E_RNA) where: Base-Base interactions energy: -413.144 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.001 local terms energy: -133.948259 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -511.701892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.701892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.194562 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -140.916 Base-Backbone interact. energy: 0.856 local terms energy: -130.833753 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -38.161 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: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -551.282935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.580490 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.013 local terms energy: -136.989310 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.298 (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: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -538.530718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.530718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.166925 (E_RNA) where: Base-Base interactions energy: -397.260 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.002 local terms energy: -141.905291 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -49.828 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -601.649775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.649775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.987123 (E_RNA) where: Base-Base interactions energy: -441.301 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.001 local terms energy: -160.684726 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -590.803042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.803042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.126990 (E_RNA) where: Base-Base interactions energy: -427.263 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.004 local terms energy: -163.860026 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -599.515653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.515653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.664877 (E_RNA) where: Base-Base interactions energy: -436.185 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.280 local terms energy: -164.389528 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -583.916668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.916668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434010 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.007 local terms energy: -155.982779 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -50.498 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: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -566.105269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.105269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.334987 (E_RNA) where: Base-Base interactions energy: -421.796 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.003 local terms energy: -144.535644 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -573.684352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.684352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.098695 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -159.627 Base-Backbone interact. energy: 0.520 local terms energy: -154.259252 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -504.731244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.731244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.512233 (E_RNA) where: Base-Base interactions energy: -382.549 where: short stacking energy: -140.976 Base-Backbone interact. energy: 7.841 local terms energy: -130.803606 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -533.340984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.340984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.006564 (E_RNA) where: Base-Base interactions energy: -400.587 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.048 local terms energy: -134.090158 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -561.041624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.041624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.351600 (E_RNA) where: Base-Base interactions energy: -420.720 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.001 local terms energy: -141.099405 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -539.068971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.068971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.389559 (E_RNA) where: Base-Base interactions energy: -399.570 where: short stacking energy: -150.178 Base-Backbone interact. energy: -0.008 local terms energy: -139.811543 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -598.990628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.990628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.086961 (E_RNA) where: Base-Base interactions energy: -436.144 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.003 local terms energy: -162.939322 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -51.147 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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -600.843043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.843043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.206088 (E_RNA) where: Base-Base interactions energy: -438.462 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.002 local terms energy: -162.742774 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.388 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: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -594.126440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.126440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241798 (E_RNA) where: Base-Base interactions energy: -436.097 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.173 local terms energy: -158.394011 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -592.268202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.268202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.473983 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.123 local terms energy: -159.233651 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -575.385295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.385295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.732897 (E_RNA) where: Base-Base interactions energy: -426.179 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.241 local terms energy: -149.313068 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -564.593653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.593653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.632048 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.169 local terms energy: -143.757405 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -515.001126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.001126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.169844 (E_RNA) where: Base-Base interactions energy: -372.933 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.568 local terms energy: -142.668016 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -554.543458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.543458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.166766 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.002 local terms energy: -144.468891 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -540.877423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.877423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.204197 (E_RNA) where: Base-Base interactions energy: -401.294 where: short stacking energy: -145.296 Base-Backbone interact. energy: -0.065 local terms energy: -140.167244 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.327 (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: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -537.912688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.912688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.515227 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.122 local terms energy: -130.121071 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -600.632730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.632730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.074310 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.000 local terms energy: -166.006090 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -51.910 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: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -602.307252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.307252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.662534 (E_RNA) where: Base-Base interactions energy: -443.354 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.001 local terms energy: -159.307185 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -46.758 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: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -587.023965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.023965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.185250 (E_RNA) where: Base-Base interactions energy: -429.029 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.008 local terms energy: -158.148629 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -582.397427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.397427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.063744 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.003 local terms energy: -160.886902 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.869 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: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -575.751028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.751028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.877275 (E_RNA) where: Base-Base interactions energy: -423.161 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.122 local terms energy: -152.593607 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -51.160 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: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -580.007218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.007218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.222971 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.003 local terms energy: -148.372489 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -563.452650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.452650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.991216 (E_RNA) where: Base-Base interactions energy: -404.037 where: short stacking energy: -153.979 Base-Backbone interact. energy: -0.280 local terms energy: -159.898112 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -510.813652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.813652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.561359 (E_RNA) where: Base-Base interactions energy: -372.285 where: short stacking energy: -135.519 Base-Backbone interact. energy: -0.746 local terms energy: -138.530078 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -562.484692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.484692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.816017 (E_RNA) where: Base-Base interactions energy: -421.472 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.005 local terms energy: -141.558787 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -546.958825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.958825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.555555 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.006 local terms energy: -148.024382 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -615.635614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.635614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.904475 (E_RNA) where: Base-Base interactions energy: -447.953 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.000 local terms energy: -167.950709 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -606.870608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.870608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.963451 (E_RNA) where: Base-Base interactions energy: -440.804 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.001 local terms energy: -166.158924 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -50.930 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -590.478502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.478502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.714789 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.002 local terms energy: -159.075194 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -48.134 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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -593.426918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.426918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.560731 (E_RNA) where: Base-Base interactions energy: -441.543 where: short stacking energy: -171.362 Base-Backbone interact. energy: -0.003 local terms energy: -152.014736 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -50.344 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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -580.387488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.589400 (E_RNA) where: Base-Base interactions energy: -432.763 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.006 local terms energy: -147.821122 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -570.989287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.989287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.208783 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.240 local terms energy: -150.361052 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -573.310281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.310281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.405939 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.006 local terms energy: -144.967822 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -50.076 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: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -555.953434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.953434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.407605 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.005 local terms energy: -143.154828 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -495.690203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.690203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.406878 (E_RNA) where: Base-Base interactions energy: -366.596 where: short stacking energy: -131.185 Base-Backbone interact. energy: 1.254 local terms energy: -133.065247 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -537.829859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.829859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.124026 (E_RNA) where: Base-Base interactions energy: -406.945 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.005 local terms energy: -131.173649 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -613.775036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.775036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.192961 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.001 local terms energy: -171.980490 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.286 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: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -602.136283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.136283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.505127 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.217 local terms energy: -165.275029 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -602.997638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.997638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.430191 (E_RNA) where: Base-Base interactions energy: -441.152 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.001 local terms energy: -162.277586 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -581.304720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.304720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.418178 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.240 local terms energy: -144.648880 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -587.156791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.156791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.223730 (E_RNA) where: Base-Base interactions energy: -428.252 where: short stacking energy: -164.086 Base-Backbone interact. energy: 0.590 local terms energy: -159.561673 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -566.985617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.985617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.061134 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.042 local terms energy: -143.256306 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -567.152011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.152011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.395102 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.015 local terms energy: -142.643846 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.926 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: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -555.597842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.597842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.701145 (E_RNA) where: Base-Base interactions energy: -416.520 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.002 local terms energy: -139.969339 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -553.303542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.303542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.847461 (E_RNA) where: Base-Base interactions energy: -410.453 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.005 local terms energy: -143.388898 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -480.065840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.065840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.075542 (E_RNA) where: Base-Base interactions energy: -361.369 where: short stacking energy: -129.600 Base-Backbone interact. energy: -0.226 local terms energy: -123.480278 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -603.364172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.364172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.737588 (E_RNA) where: Base-Base interactions energy: -435.722 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.001 local terms energy: -168.014193 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -598.001829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.001829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.059755 (E_RNA) where: Base-Base interactions energy: -435.755 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.197 local terms energy: -162.107559 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -599.384996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.384996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738331 (E_RNA) where: Base-Base interactions energy: -432.433 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.030 local terms energy: -167.274887 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -595.216425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.216425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.536010 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.002 local terms energy: -158.293450 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -588.192296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.192296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.519257 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.001 local terms energy: -160.657967 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -567.292132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.292132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.781026 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.001 local terms energy: -151.074626 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -45.902 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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -558.904340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.904340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.194900 (E_RNA) where: Base-Base interactions energy: -421.370 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.124 local terms energy: -137.700298 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -49.268 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: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -568.793326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.793326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.160397 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.435 local terms energy: -154.926153 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -543.814489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.814489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275445 (E_RNA) where: Base-Base interactions energy: -408.801 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.243 local terms energy: -135.231348 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -469.064913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.064913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.418170 (E_RNA) where: Base-Base interactions energy: -342.504 where: short stacking energy: -120.108 Base-Backbone interact. energy: -0.117 local terms energy: -127.797118 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -40.186 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: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -608.609541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.609541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.173777 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.010 local terms energy: -170.601523 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.117 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: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -607.345109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.345109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.477187 (E_RNA) where: Base-Base interactions energy: -439.138 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.000 local terms energy: -168.338489 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -597.114101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647029 (E_RNA) where: Base-Base interactions energy: -440.678 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.001 local terms energy: -156.968570 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -589.906030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.906030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.049070 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.001 local terms energy: -163.456584 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -588.301741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.301741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512549 (E_RNA) where: Base-Base interactions energy: -432.546 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.000 local terms energy: -155.965914 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -570.105065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.105065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.216536 (E_RNA) where: Base-Base interactions energy: -425.855 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.280 local terms energy: -144.081800 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -570.870619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.870619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.219166 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.001 local terms energy: -142.951310 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -557.463565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.463565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.743283 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.131 local terms energy: -149.650137 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -537.348081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.348081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.576461 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.177 local terms energy: -131.931178 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -49.919 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: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -470.994270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.994270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.981091 (E_RNA) where: Base-Base interactions energy: -362.529 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.942 local terms energy: -108.510598 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -608.405521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.405521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.473045 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.001 local terms energy: -165.756044 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -601.551543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.551543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.661843 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.239 local terms energy: -167.162375 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -592.957503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.957503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.228372 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -164.495 Base-Backbone interact. energy: 0.162 local terms energy: -166.225555 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -586.454299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.454299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.516177 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.000 local terms energy: -154.013992 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -586.959784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.959784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.140764 (E_RNA) where: Base-Base interactions energy: -426.169 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.001 local terms energy: -160.970870 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.567 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: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -571.719720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.719720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.880400 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.001 local terms energy: -150.852191 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -571.785384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.785384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.109428 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.004 local terms energy: -141.600447 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -574.853649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.853649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.111867 (E_RNA) where: Base-Base interactions energy: -419.919 where: short stacking energy: -155.433 Base-Backbone interact. energy: 0.842 local terms energy: -156.034427 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.680 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: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -552.258684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.258684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.364432 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -151.300 Base-Backbone interact. energy: -0.213 local terms energy: -139.396600 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -48.337 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: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -490.463667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.463667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.478503 (E_RNA) where: Base-Base interactions energy: -372.231 where: short stacking energy: -138.520 Base-Backbone interact. energy: 0.115 local terms energy: -119.362486 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -610.641858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.641858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.947818 (E_RNA) where: Base-Base interactions energy: -445.539 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.000 local terms energy: -165.408799 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.245 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: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -595.292217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.292217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.692173 (E_RNA) where: Base-Base interactions energy: -437.474 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.001 local terms energy: -160.645932 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -605.578354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.679688 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.002 local terms energy: -164.322815 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -589.388542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.388542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.580251 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.002 local terms energy: -159.541793 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -48.568 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: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -588.940374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.003526 (E_RNA) where: Base-Base interactions energy: -434.156 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.001 local terms energy: -154.846447 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -577.105894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.105894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.410067 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -160.791 Base-Backbone interact. energy: 0.930 local terms energy: -160.894596 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -562.806151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.806151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.970552 (E_RNA) where: Base-Base interactions energy: -418.323 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.008 local terms energy: -144.639010 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.268 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -562.527828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.527828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.249351 (E_RNA) where: Base-Base interactions energy: -421.771 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.005 local terms energy: -141.473009 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -546.096235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.096235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.551731 (E_RNA) where: Base-Base interactions energy: -410.531 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.001 local terms energy: -136.019881 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -492.826948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.826948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.816330 (E_RNA) where: Base-Base interactions energy: -361.811 where: short stacking energy: -131.550 Base-Backbone interact. energy: -0.836 local terms energy: -131.169181 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -607.709468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.709468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.085861 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.078 local terms energy: -169.648764 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -599.028423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.028423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.563680 (E_RNA) where: Base-Base interactions energy: -441.440 where: short stacking energy: -174.165 Base-Backbone interact. energy: -0.001 local terms energy: -159.360248 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -600.740795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.740795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.794926 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.001 local terms energy: -173.241015 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -587.246953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.246953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.856393 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.239 local terms energy: -162.041010 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -47.136 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: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -580.476536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.476536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.882295 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.004 local terms energy: -158.716774 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -569.641031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.641031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.924316 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.003 local terms energy: -151.394695 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.707 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: 311 Temperature: 1.200000 Total energy: -567.158118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.158118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.509392 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.292 local terms energy: -150.801588 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -556.033558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.033558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.142554 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.025 local terms energy: -145.722659 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -551.751257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.751257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.325670 (E_RNA) where: Base-Base interactions energy: -408.414 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.217 local terms energy: -143.716798 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -484.472018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.472018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.749262 (E_RNA) where: Base-Base interactions energy: -356.483 where: short stacking energy: -138.305 Base-Backbone interact. energy: 0.258 local terms energy: -133.524543 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -608.806264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.806264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.862775 (E_RNA) where: Base-Base interactions energy: -440.945 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.001 local terms energy: -167.917329 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -600.690406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.858272 (E_RNA) where: Base-Base interactions energy: -444.880 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.001 local terms energy: -156.021383 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.168 (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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -600.429340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.429340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651811 (E_RNA) where: Base-Base interactions energy: -443.222 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.007 local terms energy: -157.423264 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -587.347316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.347316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826721 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.001 local terms energy: -160.137137 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -49.666 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: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -576.330178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.808579 (E_RNA) where: Base-Base interactions energy: -422.257 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.165 local terms energy: -154.386206 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.649 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: 312 Temperature: 1.150000 Total energy: -575.204711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.204711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626956 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.001 local terms energy: -148.534331 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -561.437740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.437740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.604294 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.575 local terms energy: -148.396863 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -565.479846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.479846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.856597 (E_RNA) where: Base-Base interactions energy: -415.426 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.022 local terms energy: -152.085302 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -475.143892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.143892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.964481 (E_RNA) where: Base-Base interactions energy: -342.712 where: short stacking energy: -125.327 Base-Backbone interact. energy: -1.318 local terms energy: -135.935164 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 4.821 (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: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -544.503734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.503734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.824088 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.010 local terms energy: -137.049653 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -609.178020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.178020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.380956 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.000 local terms energy: -165.905674 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -51.930 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: 313 Temperature: 0.950000 Total energy: -614.886830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.886830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.312461 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.002 local terms energy: -174.601973 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -591.094722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.094722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.134294 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.004 local terms energy: -156.687249 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -588.651719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.651719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.061203 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.002 local terms energy: -151.190451 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -50.199 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: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -583.611633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.611633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.849056 (E_RNA) where: Base-Base interactions energy: -424.186 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.001 local terms energy: -159.661845 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -567.455795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.455795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.239866 (E_RNA) where: Base-Base interactions energy: -428.126 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.045 local terms energy: -140.195020 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -570.271983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.271983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.521084 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.240 local terms energy: -151.682894 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -566.799855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.799855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.137636 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.026 local terms energy: -154.791006 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -484.522454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.522454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.788301 (E_RNA) where: Base-Base interactions energy: -376.444 where: short stacking energy: -139.591 Base-Backbone interact. energy: 5.147 local terms energy: -116.490914 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -550.242745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.242745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.337370 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.008 local terms energy: -139.343275 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -609.339827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.339827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.507938 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.123 local terms energy: -174.480243 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -52.136 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: 314 Temperature: 0.950000 Total energy: -607.398731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.398731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.577197 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.000 local terms energy: -166.534584 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -590.642798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.642798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779911 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.001 local terms energy: -156.617890 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.022 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -589.927589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.927589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.963367 (E_RNA) where: Base-Base interactions energy: -440.831 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.001 local terms energy: -149.131413 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -51.231 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: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -581.522913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.522913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.554836 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.000 local terms energy: -151.758969 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -575.820334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.820334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.125691 (E_RNA) where: Base-Base interactions energy: -420.206 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.240 local terms energy: -155.679547 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -575.230630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.230630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.757866 (E_RNA) where: Base-Base interactions energy: -421.259 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.001 local terms energy: -154.497556 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -573.291526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.291526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.588141 (E_RNA) where: Base-Base interactions energy: -414.599 where: short stacking energy: -155.273 Base-Backbone interact. energy: 0.227 local terms energy: -159.635343 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -545.191053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.191053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.897575 (E_RNA) where: Base-Base interactions energy: -400.864 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.000 local terms energy: -145.033307 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -47.088 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: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -489.597514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.597514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.484600 (E_RNA) where: Base-Base interactions energy: -360.940 where: short stacking energy: -135.398 Base-Backbone interact. energy: 0.228 local terms energy: -130.773445 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -603.970342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.970342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.038274 (E_RNA) where: Base-Base interactions energy: -440.151 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.003 local terms energy: -163.884391 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -598.405880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.642707 (E_RNA) where: Base-Base interactions energy: -437.387 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.000 local terms energy: -161.255313 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -47.715 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: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -593.129276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.129276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.491451 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.001 local terms energy: -163.500585 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -592.962256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.962256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387789 (E_RNA) where: Base-Base interactions energy: -435.574 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.238 local terms energy: -157.575306 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -582.860958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.860958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.373258 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.002 local terms energy: -161.072857 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -572.095396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.095396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.213173 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.001 local terms energy: -152.688498 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -48.705 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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -576.956319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.956319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.121916 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.005 local terms energy: -157.720719 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -556.815870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.815870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.148409 (E_RNA) where: Base-Base interactions energy: -409.858 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.003 local terms energy: -147.287983 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -48.376 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -551.552166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.552166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.915568 (E_RNA) where: Base-Base interactions energy: -403.665 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.061 local terms energy: -148.189663 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -467.026442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.026442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.669453 (E_RNA) where: Base-Base interactions energy: -359.437 where: short stacking energy: -137.119 Base-Backbone interact. energy: -1.046 local terms energy: -109.185960 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 2.643 (S_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: 316 Temperature: 0.900000 Total energy: -607.685860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.685860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.001811 (E_RNA) where: Base-Base interactions energy: -447.574 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.000 local terms energy: -160.427690 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -602.943730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.943730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.980364 (E_RNA) where: Base-Base interactions energy: -441.735 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.001 local terms energy: -161.244405 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -587.083305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.083305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346487 (E_RNA) where: Base-Base interactions energy: -432.725 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.587 local terms energy: -154.128879 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -591.239181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.239181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.471522 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.001 local terms energy: -163.995825 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -562.215603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.215603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.471237 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.003 local terms energy: -135.736258 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -46.037 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: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -568.107162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.107162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.484104 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.001 local terms energy: -152.561282 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -47.224 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: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -562.366469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.366469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.709074 (E_RNA) where: Base-Base interactions energy: -408.685 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.005 local terms energy: -156.403709 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -569.773409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.773409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.336542 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.000 local terms energy: -155.949761 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -48.056 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: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -561.397227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.397227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.815833 (E_RNA) where: Base-Base interactions energy: -419.282 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.001 local terms energy: -142.533440 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -49.166 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: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -490.650660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.650660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.760657 (E_RNA) where: Base-Base interactions energy: -373.996 where: short stacking energy: -135.923 Base-Backbone interact. energy: 3.560 local terms energy: -122.324503 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -606.312159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.312159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.395487 (E_RNA) where: Base-Base interactions energy: -442.869 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.041 local terms energy: -163.485159 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -609.323687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.323687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.543375 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.000 local terms energy: -168.572925 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -52.542 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: 317 Temperature: 1.000000 Total energy: -591.918009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.918009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.196499 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.002 local terms energy: -152.812593 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.210 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -586.035271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.035271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.252070 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.001 local terms energy: -152.436521 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -581.482932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.482932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.804656 (E_RNA) where: Base-Base interactions energy: -431.929 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.157 local terms energy: -149.718921 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -48.670 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: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -573.107501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.107501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.512740 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.575 local terms energy: -147.731359 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.992 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: 317 Temperature: 1.200000 Total energy: -559.909195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.909195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.126307 (E_RNA) where: Base-Base interactions energy: -412.545 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.698 local terms energy: -148.097855 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -551.685564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.685564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.395407 (E_RNA) where: Base-Base interactions energy: -398.573 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.083 local terms energy: -153.739560 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -556.604502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.604502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.833120 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.046 local terms energy: -147.704421 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -484.012911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.012911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.612161 (E_RNA) where: Base-Base interactions energy: -368.084 where: short stacking energy: -135.139 Base-Backbone interact. energy: 1.433 local terms energy: -121.961399 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -608.927540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.927540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.311279 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.042 local terms energy: -170.128357 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -601.701200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.701200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.846633 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.002 local terms energy: -170.325468 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -589.708638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.708638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.070638 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.001 local terms energy: -150.613861 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -582.077615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.077615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.291926 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.003 local terms energy: -150.679992 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -583.342542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.342542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.573164 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.000 local terms energy: -155.003101 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -559.268518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.268518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.362036 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.085 local terms energy: -148.344055 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -570.124262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.124262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.339012 (E_RNA) where: Base-Base interactions energy: -428.379 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.127 local terms energy: -141.833836 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -48.191 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: 318 Temperature: 1.250000 Total energy: -553.453070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.453070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.648583 (E_RNA) where: Base-Base interactions energy: -413.006 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.003 local terms energy: -140.639172 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -510.559996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.559996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.246986 (E_RNA) where: Base-Base interactions energy: -381.299 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.317 local terms energy: -129.631092 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -40.178 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: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -535.056884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.056884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.364537 (E_RNA) where: Base-Base interactions energy: -397.104 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.013 local terms energy: -138.246632 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -600.537987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.537987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.642829 (E_RNA) where: Base-Base interactions energy: -439.397 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.001 local terms energy: -161.245358 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.818 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: 319 Temperature: 0.950000 Total energy: -597.252153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.252153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537292 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.003 local terms energy: -161.609424 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -599.007151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.007151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.322541 (E_RNA) where: Base-Base interactions energy: -433.636 where: short stacking energy: -163.959 Base-Backbone interact. energy: 0.004 local terms energy: -165.690817 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -587.395087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.395087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.619613 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.157 local terms energy: -164.935006 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -578.384547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.453371 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.238 local terms energy: -148.019582 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.003 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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -563.389650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.389650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477273 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.219 local terms energy: -146.501758 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -48.659 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: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -556.264021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.264021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.861150 (E_RNA) where: Base-Base interactions energy: -399.497 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.002 local terms energy: -157.361420 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -566.472856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.472856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.767163 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.000 local terms energy: -145.499380 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -499.297454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.297454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.595046 (E_RNA) where: Base-Base interactions energy: -375.649 where: short stacking energy: -139.400 Base-Backbone interact. energy: 0.910 local terms energy: -124.856322 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -544.546204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.546204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.807290 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.212 local terms energy: -131.089548 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -47.820 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: 320 Temperature: 0.900000 Total energy: -605.899814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.899814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.924714 (E_RNA) where: Base-Base interactions energy: -439.644 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.001 local terms energy: -166.936254 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -600.016554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.016554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.144934 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.003 local terms energy: -168.192994 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -600.623935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.623935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.666988 (E_RNA) where: Base-Base interactions energy: -441.483 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.001 local terms energy: -159.182903 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -51.829 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: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -591.148368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.148368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.535304 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.002 local terms energy: -152.059996 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -579.631458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.631458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.870531 (E_RNA) where: Base-Base interactions energy: -420.711 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.046 local terms energy: -159.587792 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -575.738456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.738456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.895727 (E_RNA) where: Base-Base interactions energy: -427.722 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.002 local terms energy: -148.172265 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -568.990140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.990140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386572 (E_RNA) where: Base-Base interactions energy: -415.775 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.589 local terms energy: -153.022818 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -564.168305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879512 (E_RNA) where: Base-Base interactions energy: -407.681 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.001 local terms energy: -157.198081 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -544.211119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.211119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.388593 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -151.170 Base-Backbone interact. energy: -0.001 local terms energy: -142.334103 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -489.342207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.342207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.352013 (E_RNA) where: Base-Base interactions energy: -375.813 where: short stacking energy: -142.309 Base-Backbone interact. energy: 0.293 local terms energy: -114.831808 where: bonds (distance) C4'-P energy: -8.004 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -600.589959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.589959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763775 (E_RNA) where: Base-Base interactions energy: -440.431 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.008 local terms energy: -161.066608 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -599.963161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.963161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.089495 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.612 local terms energy: -167.775942 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -589.701168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.701168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.975662 (E_RNA) where: Base-Base interactions energy: -429.829 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.280 local terms energy: -160.118562 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -583.335391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.335391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.500040 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -167.410 Base-Backbone interact. energy: 0.009 local terms energy: -152.595544 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -47.104 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: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -580.628173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.628173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.802261 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.002 local terms energy: -145.065396 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -575.917869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043525 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.001 local terms energy: -147.786227 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -564.057548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.057548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.352994 (E_RNA) where: Base-Base interactions energy: -413.837 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.001 local terms energy: -150.515117 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -568.680343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.195493 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.042 local terms energy: -148.641527 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -52.400 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -552.731928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.731928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860742 (E_RNA) where: Base-Base interactions energy: -416.945 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.167 local terms energy: -135.748106 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -46.925 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: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -489.590325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.590325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.673547 (E_RNA) where: Base-Base interactions energy: -356.452 where: short stacking energy: -131.598 Base-Backbone interact. energy: 0.261 local terms energy: -135.482969 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -604.062401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.062401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.196606 (E_RNA) where: Base-Base interactions energy: -438.715 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.042 local terms energy: -166.614454 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -605.709382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.709382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.941697 (E_RNA) where: Base-Base interactions energy: -440.994 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.001 local terms energy: -165.450247 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -588.482192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.482192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557459 (E_RNA) where: Base-Base interactions energy: -430.694 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.005 local terms energy: -157.858341 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.352 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: 322 Temperature: 1.050000 Total energy: -577.204313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.349545 (E_RNA) where: Base-Base interactions energy: -420.919 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.002 local terms energy: -156.428357 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -585.153847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.153847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660382 (E_RNA) where: Base-Base interactions energy: -422.315 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.000 local terms energy: -163.344641 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -576.540879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.000493 (E_RNA) where: Base-Base interactions energy: -419.295 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.001 local terms energy: -157.705038 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.711 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: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -562.039725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.039725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.459935 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.122 local terms energy: -144.636846 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -567.669988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.669988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.217149 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.000 local terms energy: -152.839762 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -48.770 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: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -558.211222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.211222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396118 (E_RNA) where: Base-Base interactions energy: -415.442 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.276 local terms energy: -143.463544 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -495.815114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.815114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.022128 (E_RNA) where: Base-Base interactions energy: -363.031 where: short stacking energy: -135.394 Base-Backbone interact. energy: -1.051 local terms energy: -131.940879 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -38.731 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: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -606.037735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.037735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.105140 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.005 local terms energy: -167.152456 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -50.647 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -606.392884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.392884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.539971 (E_RNA) where: Base-Base interactions energy: -437.352 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.005 local terms energy: -170.059650 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -589.787486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.787486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.074389 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.042 local terms energy: -162.536539 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -584.197139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.269851 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.001 local terms energy: -163.220673 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -48.676 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: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -577.241709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.241709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.473433 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.009 local terms energy: -163.124610 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -570.761054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.761054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.984505 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.002 local terms energy: -148.917989 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -47.790 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: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -576.535109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.535109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.680367 (E_RNA) where: Base-Base interactions energy: -423.173 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.007 local terms energy: -153.501101 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -51.151 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: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -556.812761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.108111 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.287 local terms energy: -137.134563 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -547.059751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.059751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.571804 (E_RNA) where: Base-Base interactions energy: -398.010 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.008 local terms energy: -149.553647 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -46.402 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: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -475.750234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.750234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.530868 (E_RNA) where: Base-Base interactions energy: -356.243 where: short stacking energy: -131.535 Base-Backbone interact. energy: 4.403 local terms energy: -125.691120 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -604.371194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.371194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.194416 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.002 local terms energy: -166.963003 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -606.819950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.819950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.197515 (E_RNA) where: Base-Base interactions energy: -442.565 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.005 local terms energy: -164.627209 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -586.060881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.060881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.531592 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.003 local terms energy: -157.947284 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -48.395 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: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -585.801018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.801018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.104938 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.007 local terms energy: -150.374681 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -581.618215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.618215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855598 (E_RNA) where: Base-Base interactions energy: -417.857 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.001 local terms energy: -163.997716 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -568.545301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.545301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.171758 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.004 local terms energy: -154.810102 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -563.013000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.013000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.504392 (E_RNA) where: Base-Base interactions energy: -421.073 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.001 local terms energy: -144.117322 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -559.885581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.885581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.075391 (E_RNA) where: Base-Base interactions energy: -413.442 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.001 local terms energy: -146.690913 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.190 (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: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -535.918764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.918764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.691170 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -155.820 Base-Backbone interact. energy: -0.233 local terms energy: -132.516745 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -476.031153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.031153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.490288 (E_RNA) where: Base-Base interactions energy: -351.873 where: short stacking energy: -128.896 Base-Backbone interact. energy: -0.760 local terms energy: -126.856807 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -606.389379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.389379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.543320 (E_RNA) where: Base-Base interactions energy: -443.556 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.000 local terms energy: -162.986840 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -604.291127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.291127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.338867 (E_RNA) where: Base-Base interactions energy: -437.328 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.164 local terms energy: -166.846937 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.620 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -591.606326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.606326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.951684 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.000 local terms energy: -160.341292 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -581.338777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.617920 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.086 local terms energy: -156.393576 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.068 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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -586.384191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.494206 (E_RNA) where: Base-Base interactions energy: -431.223 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.124 local terms energy: -155.147075 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.549 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: 325 Temperature: 1.150000 Total energy: -566.772175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.772175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865065 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.002 local terms energy: -145.814959 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -48.706 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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -567.273253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.273253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.893850 (E_RNA) where: Base-Base interactions energy: -423.726 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.242 local terms energy: -143.925840 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -50.870 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: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -540.666266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.666266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.162722 (E_RNA) where: Base-Base interactions energy: -387.222 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.088 local terms energy: -153.852392 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -552.980128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.980128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.392996 (E_RNA) where: Base-Base interactions energy: -401.332 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.000 local terms energy: -152.060885 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -471.813885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.813885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.380755 (E_RNA) where: Base-Base interactions energy: -349.322 where: short stacking energy: -132.835 Base-Backbone interact. energy: -0.139 local terms energy: -125.919215 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -609.976851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.976851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.246071 (E_RNA) where: Base-Base interactions energy: -444.753 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.004 local terms energy: -165.489374 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -599.750328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.750328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.024712 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.280 local terms energy: -168.720653 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -47.244 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: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -593.893646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.893646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.048600 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.001 local terms energy: -163.195938 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -588.821728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.821728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147901 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.003 local terms energy: -158.940134 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -582.228540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.228540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.499902 (E_RNA) where: Base-Base interactions energy: -439.900 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.002 local terms energy: -142.597568 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -560.961934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.961934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.538441 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.008 local terms energy: -141.693194 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -49.435 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: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -564.356729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.356729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.563383 (E_RNA) where: Base-Base interactions energy: -422.249 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.004 local terms energy: -142.311088 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -44.844 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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -564.965553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.965553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277467 (E_RNA) where: Base-Base interactions energy: -411.548 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.025 local terms energy: -154.458713 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -539.159189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.159189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.617424 (E_RNA) where: Base-Base interactions energy: -408.108 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.002 local terms energy: -131.508024 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -484.334292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.334292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.484031 (E_RNA) where: Base-Base interactions energy: -364.632 where: short stacking energy: -138.637 Base-Backbone interact. energy: -0.599 local terms energy: -122.253216 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -603.920779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.940262 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.003 local terms energy: -167.264690 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.397 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: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -606.928509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.928509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.266203 (E_RNA) where: Base-Base interactions energy: -443.260 where: short stacking energy: -174.164 Base-Backbone interact. energy: -0.000 local terms energy: -164.005534 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -611.567352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.567352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.713195 (E_RNA) where: Base-Base interactions energy: -439.508 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.000 local terms energy: -172.204868 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -52.724 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: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -580.766382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.766382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.043439 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.368 local terms energy: -157.023202 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -577.823811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.823811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.956570 (E_RNA) where: Base-Base interactions energy: -422.831 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.000 local terms energy: -155.124795 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.318 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: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -569.627745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.627745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.783155 (E_RNA) where: Base-Base interactions energy: -416.891 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.055 local terms energy: -152.836828 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -565.605794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.605794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.767962 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -159.508 Base-Backbone interact. energy: 1.483 local terms energy: -153.041833 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -554.533409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.533409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.742427 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.166 local terms energy: -143.742734 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -535.076596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.076596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.841547 (E_RNA) where: Base-Base interactions energy: -391.783 where: short stacking energy: -145.424 Base-Backbone interact. energy: -0.004 local terms energy: -144.054892 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -46.723 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: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -490.950766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.950766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.834931 (E_RNA) where: Base-Base interactions energy: -357.563 where: short stacking energy: -131.417 Base-Backbone interact. energy: -0.023 local terms energy: -137.248565 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -603.164653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.164653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.432768 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.001 local terms energy: -170.543599 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -52.838 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: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -583.672992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.672992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972443 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.042 local terms energy: -151.388361 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -47.308 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -605.048696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.048696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.305901 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.001 local terms energy: -161.504464 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.829 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: 328 Temperature: 1.050000 Total energy: -591.418711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.420477 (E_RNA) where: Base-Base interactions energy: -432.150 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.001 local terms energy: -159.269740 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -580.394142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.394142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.754817 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.002 local terms energy: -154.958197 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -577.546710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.546710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.732383 (E_RNA) where: Base-Base interactions energy: -424.422 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.002 local terms energy: -153.308448 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -564.615576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.615576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.791909 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.043 local terms energy: -151.897949 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -567.811017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.099368 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.002 local terms energy: -142.250222 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -535.942883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.942883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.919913 (E_RNA) where: Base-Base interactions energy: -406.082 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.044 local terms energy: -130.883756 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -6.251 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -475.241479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.241479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.099407 (E_RNA) where: Base-Base interactions energy: -353.415 where: short stacking energy: -122.273 Base-Backbone interact. energy: -1.268 local terms energy: -121.416435 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -616.998804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.998804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.177399 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -174.099 Base-Backbone interact. energy: -0.026 local terms energy: -172.991194 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -602.766959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.766959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.882709 (E_RNA) where: Base-Base interactions energy: -448.589 where: short stacking energy: -174.193 Base-Backbone interact. energy: -0.000 local terms energy: -154.293339 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -597.655629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.655629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.920276 (E_RNA) where: Base-Base interactions energy: -441.175 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.002 local terms energy: -156.744132 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.212 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: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -584.947486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.947486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.320998 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.002 local terms energy: -163.871315 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -50.026 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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -577.659763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.659763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.855601 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.003 local terms energy: -160.563913 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -567.952505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.952505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.320235 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.002 local terms energy: -148.337750 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -568.595421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.595421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.020489 (E_RNA) where: Base-Base interactions energy: -416.465 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.001 local terms energy: -152.554581 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -558.203446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.203446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.716411 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.002 local terms energy: -137.791454 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -558.177828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.177828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.485171 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -164.261 Base-Backbone interact. energy: 0.210 local terms energy: -134.163443 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -486.443533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.443533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.889027 (E_RNA) where: Base-Base interactions energy: -361.389 where: short stacking energy: -130.523 Base-Backbone interact. energy: 1.129 local terms energy: -126.628388 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -605.845632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.845632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.917265 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.001 local terms energy: -161.288404 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -602.552523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.552523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.950301 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.001 local terms energy: -165.786246 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.188 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: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -593.517284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.517284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.656698 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.003 local terms energy: -159.070656 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -46.173 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: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -591.350456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.350456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.550898 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.002 local terms energy: -161.588783 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.428 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: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -568.769622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.769622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.331244 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.009 local terms energy: -155.179669 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.018 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: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -571.011706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.011706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.242220 (E_RNA) where: Base-Base interactions energy: -419.276 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.000 local terms energy: -151.966263 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.728 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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -556.611618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.611618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.744877 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.002 local terms energy: -145.752785 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -46.633 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: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -561.945702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.945702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.655062 (E_RNA) where: Base-Base interactions energy: -423.934 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.189 local terms energy: -138.532450 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -552.297889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.297889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.950851 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.001 local terms energy: -141.761180 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -454.104693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.104693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.762336 (E_RNA) where: Base-Base interactions energy: -326.944 where: short stacking energy: -107.963 Base-Backbone interact. energy: -0.054 local terms energy: -128.763790 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -609.769451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.769451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.850450 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.001 local terms energy: -171.458494 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -595.784542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.784542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.145410 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.006 local terms energy: -159.776042 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -600.656711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.656711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.901173 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.000 local terms energy: -165.437085 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -579.549725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.549725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.596893 (E_RNA) where: Base-Base interactions energy: -425.263 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.258 local terms energy: -154.074983 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -48.374 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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -579.207219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.207219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432915 (E_RNA) where: Base-Base interactions energy: -418.045 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.002 local terms energy: -161.386549 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -50.731 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: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -570.084499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.084499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.751259 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.023 local terms energy: -152.176421 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -551.740287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.740287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.069824 (E_RNA) where: Base-Base interactions energy: -411.882 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.005 local terms energy: -140.183158 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -44.744 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: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -556.412436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.412436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.651133 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.001 local terms energy: -143.662556 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.239 (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: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -552.415023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.415023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.979482 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.052 local terms energy: -141.381846 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -468.322412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.322412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.802049 (E_RNA) where: Base-Base interactions energy: -348.458 where: short stacking energy: -119.028 Base-Backbone interact. energy: -0.213 local terms energy: -121.131607 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -605.288962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.288962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.641342 (E_RNA) where: Base-Base interactions energy: -431.079 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.001 local terms energy: -175.190362 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -589.900856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.900856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.158110 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.592 local terms energy: -163.805853 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -49.347 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: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -587.317489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.317489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.832852 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.518 local terms energy: -156.576321 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -589.711985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.711985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.177195 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.000 local terms energy: -154.680666 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -47.863 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: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -580.526442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.526442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.258887 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.123 local terms energy: -156.773219 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.702 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: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -562.127064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.127064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.246256 (E_RNA) where: Base-Base interactions energy: -418.498 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.157 local terms energy: -145.883849 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -556.231468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.231468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.710250 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.002 local terms energy: -145.654327 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -47.828 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: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -550.444241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.444241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.924177 (E_RNA) where: Base-Base interactions energy: -407.346 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.001 local terms energy: -143.577222 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -554.927216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.927216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.101807 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.004 local terms energy: -138.310570 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -474.256534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.256534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.578596 (E_RNA) where: Base-Base interactions energy: -355.971 where: short stacking energy: -130.037 Base-Backbone interact. energy: -0.209 local terms energy: -119.606175 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 1.322 (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: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -600.494836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.494836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836442 (E_RNA) where: Base-Base interactions energy: -438.389 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.000 local terms energy: -162.446540 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -48.903 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: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -593.457523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.542895 (E_RNA) where: Base-Base interactions energy: -438.106 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.216 local terms energy: -155.220266 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.168 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: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -590.377498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.377498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875595 (E_RNA) where: Base-Base interactions energy: -432.144 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.000 local terms energy: -158.731746 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -584.571356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.571356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.989091 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.008 local terms energy: -164.001317 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -49.606 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -590.327556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.327556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.566480 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.003 local terms energy: -154.239012 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -576.321788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.321788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.383980 (E_RNA) where: Base-Base interactions energy: -414.551 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.001 local terms energy: -161.831584 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -565.855742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.855742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.076328 (E_RNA) where: Base-Base interactions energy: -427.888 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.005 local terms energy: -138.667417 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -557.519275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.519275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.041802 (E_RNA) where: Base-Base interactions energy: -404.709 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.013 local terms energy: -153.320352 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -546.899469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.899469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.203608 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -155.844 Base-Backbone interact. energy: 0.021 local terms energy: -141.296829 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -456.976964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.976964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.610933 (E_RNA) where: Base-Base interactions energy: -334.782 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.285 local terms energy: -122.543867 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -597.997350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.011068 (E_RNA) where: Base-Base interactions energy: -436.287 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.001 local terms energy: -161.722787 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -603.465198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.465198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.546526 (E_RNA) where: Base-Base interactions energy: -444.109 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.001 local terms energy: -159.557941 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -592.490871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.490871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.734128 (E_RNA) where: Base-Base interactions energy: -435.455 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.002 local terms energy: -157.276860 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -582.590525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.590525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.807502 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.474 local terms energy: -163.541166 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -52.842 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: 334 Temperature: 1.100000 Total energy: -584.308613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.308613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.326675 (E_RNA) where: Base-Base interactions energy: -436.991 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.002 local terms energy: -147.333339 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -575.157975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666181 (E_RNA) where: Base-Base interactions energy: -428.501 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.003 local terms energy: -147.161853 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.228 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: 334 Temperature: 1.200000 Total energy: -567.560425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.560425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.923675 (E_RNA) where: Base-Base interactions energy: -422.875 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.002 local terms energy: -145.046180 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -51.129 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: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -554.604475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.604475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.043580 (E_RNA) where: Base-Base interactions energy: -406.303 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.042 local terms energy: -148.698585 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -554.705847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.705847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870445 (E_RNA) where: Base-Base interactions energy: -411.346 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.001 local terms energy: -143.522626 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -467.477109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.477109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.740384 (E_RNA) where: Base-Base interactions energy: -348.492 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.364 local terms energy: -122.884758 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -613.819751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.819751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.994280 (E_RNA) where: Base-Base interactions energy: -447.882 where: short stacking energy: -176.624 Base-Backbone interact. energy: -0.003 local terms energy: -166.109094 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -52.183 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: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -597.696298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.696298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.020748 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.044 local terms energy: -158.866122 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -586.461283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.461283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.893963 (E_RNA) where: Base-Base interactions energy: -429.477 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.002 local terms energy: -157.540669 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -585.537335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.537335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.970134 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.123 local terms energy: -154.827072 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -49.463 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -567.225793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.225793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.496085 (E_RNA) where: Base-Base interactions energy: -410.494 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.001 local terms energy: -157.184991 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -578.136520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.136520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.663329 (E_RNA) where: Base-Base interactions energy: -434.198 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.004 local terms energy: -144.461346 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -559.277553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.277553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.866297 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.001 local terms energy: -143.498121 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -49.223 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: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -558.506784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.506784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.936993 (E_RNA) where: Base-Base interactions energy: -408.791 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.003 local terms energy: -150.142972 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -545.218117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.218117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.605854 (E_RNA) where: Base-Base interactions energy: -399.956 where: short stacking energy: -148.506 Base-Backbone interact. energy: -0.042 local terms energy: -145.607253 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -472.471448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.471448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.508492 (E_RNA) where: Base-Base interactions energy: -353.451 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.651 local terms energy: -121.411696 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -607.678914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.678914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.109707 (E_RNA) where: Base-Base interactions energy: -443.814 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.001 local terms energy: -164.294188 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -604.523830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.523830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.833687 (E_RNA) where: Base-Base interactions energy: -436.097 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.156 local terms energy: -168.580660 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -600.862320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.862320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.028632 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.000 local terms energy: -168.440707 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -50.505 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: 336 Temperature: 1.050000 Total energy: -587.919067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.919067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.249183 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.003 local terms energy: -150.222505 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.321 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: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -580.824321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.937771 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.001 local terms energy: -157.802158 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -21.444 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: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -555.754934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.754934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.040713 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.000 local terms energy: -141.175786 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -565.791811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371672 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.003 local terms energy: -152.488714 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -547.486539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.486539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.335051 (E_RNA) where: Base-Base interactions energy: -420.821 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.034 local terms energy: -127.480313 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -551.243573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.243573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.556671 (E_RNA) where: Base-Base interactions energy: -411.453 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.041 local terms energy: -140.062125 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -469.322120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.322120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.212689 (E_RNA) where: Base-Base interactions energy: -362.270 where: short stacking energy: -141.609 Base-Backbone interact. energy: 2.527 local terms energy: -111.469565 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -604.916517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.916517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.210991 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.242 local terms energy: -167.266377 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -600.140530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.140530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.653988 (E_RNA) where: Base-Base interactions energy: -435.278 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.001 local terms energy: -165.374931 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -49.600 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: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -593.048350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.048350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.564787 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.001 local terms energy: -165.385452 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -51.245 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: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -586.873125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.873125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916278 (E_RNA) where: Base-Base interactions energy: -431.286 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.002 local terms energy: -155.628267 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -575.428479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.428479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.911666 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.001 local terms energy: -153.823190 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -560.458656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.458656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.968608 (E_RNA) where: Base-Base interactions energy: -414.558 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.015 local terms energy: -146.395724 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.270 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: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -566.579936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.579936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.915116 (E_RNA) where: Base-Base interactions energy: -422.172 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.016 local terms energy: -144.726962 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -48.880 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: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -559.924984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.924984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.406113 (E_RNA) where: Base-Base interactions energy: -418.646 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.002 local terms energy: -141.758966 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -545.862172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.862172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.331418 (E_RNA) where: Base-Base interactions energy: -404.276 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.003 local terms energy: -142.053117 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -47.598 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: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -462.422317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.422317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.941501 (E_RNA) where: Base-Base interactions energy: -334.714 where: short stacking energy: -118.737 Base-Backbone interact. energy: -0.257 local terms energy: -130.970236 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -607.342595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.342595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.579860 (E_RNA) where: Base-Base interactions energy: -446.693 where: short stacking energy: -172.595 Base-Backbone interact. energy: -0.000 local terms energy: -161.151952 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -603.938125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.938125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.133249 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -173.849 Base-Backbone interact. energy: -0.001 local terms energy: -165.217527 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -592.876341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.876341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.189361 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.001 local terms energy: -163.633335 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -589.842670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.842670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.288129 (E_RNA) where: Base-Base interactions energy: -430.335 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.088 local terms energy: -159.865328 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -50.936 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: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -571.236387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.602686 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.001 local terms energy: -144.676208 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -561.684852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.130360 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.043 local terms energy: -156.057194 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -573.130144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.130144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.789594 (E_RNA) where: Base-Base interactions energy: -427.910 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.003 local terms energy: -145.876843 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -556.683468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.683468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.954770 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -155.094 Base-Backbone interact. energy: 0.947 local terms energy: -141.852510 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -543.705647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.705647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.025571 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -151.846 Base-Backbone interact. energy: -0.001 local terms energy: -142.536131 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -464.699074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.699074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.311926 (E_RNA) where: Base-Base interactions energy: -347.669 where: short stacking energy: -130.306 Base-Backbone interact. energy: 3.746 local terms energy: -122.388864 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 1.613 (S_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: 339 Temperature: 0.900000 Total energy: -611.647099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.647099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.714360 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -174.266 Base-Backbone interact. energy: -0.001 local terms energy: -168.022683 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -599.673744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.995382 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.001 local terms energy: -161.786033 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -598.700356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.700356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.066706 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.001 local terms energy: -164.653309 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -585.436963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.436963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.663365 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.001 local terms energy: -157.395345 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -47.260 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: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -575.085868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.085868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385918 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.075 local terms energy: -144.634035 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -569.160591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.160591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.918767 (E_RNA) where: Base-Base interactions energy: -428.160 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.001 local terms energy: -141.757641 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -579.165596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.165596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.491402 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.004 local terms energy: -145.786914 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -50.168 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: 339 Temperature: 1.250000 Total energy: -566.208866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.208866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590232 (E_RNA) where: Base-Base interactions energy: -410.983 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.003 local terms energy: -155.604418 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -541.656833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.656833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.994901 (E_RNA) where: Base-Base interactions energy: -410.816 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.161 local terms energy: -131.402417 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -475.905619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.905619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.029331 (E_RNA) where: Base-Base interactions energy: -347.304 where: short stacking energy: -136.136 Base-Backbone interact. energy: -0.136 local terms energy: -132.590028 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -610.197646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.197646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.331960 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.002 local terms energy: -164.525832 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -51.400 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -600.701654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.701654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.964709 (E_RNA) where: Base-Base interactions energy: -443.207 where: short stacking energy: -175.928 Base-Backbone interact. energy: -0.000 local terms energy: -158.137718 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -593.093421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.093421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.302168 (E_RNA) where: Base-Base interactions energy: -437.576 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.004 local terms energy: -155.722078 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.506 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: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -580.607940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.689090 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.042 local terms energy: -152.448208 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -580.860303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.860303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031434 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -171.070 Base-Backbone interact. energy: -0.020 local terms energy: -144.906468 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -48.709 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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -576.022535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.022535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.268245 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.001 local terms energy: -152.262636 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -572.640040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.640040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.689125 (E_RNA) where: Base-Base interactions energy: -423.861 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.001 local terms energy: -148.826778 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.181 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: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -556.017579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.017579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.335789 (E_RNA) where: Base-Base interactions energy: -402.601 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.007 local terms energy: -153.728247 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -50.547 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: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -557.696845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.696845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.843507 (E_RNA) where: Base-Base interactions energy: -408.561 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.021 local terms energy: -152.522932 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -476.376770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.376770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.117994 (E_RNA) where: Base-Base interactions energy: -358.541 where: short stacking energy: -131.656 Base-Backbone interact. energy: 0.658 local terms energy: -120.235648 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 1.741 (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: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -599.132224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.132224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.155750 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.122 local terms energy: -163.010377 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.551 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: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -606.242751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.242751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.503258 (E_RNA) where: Base-Base interactions energy: -442.187 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.156 local terms energy: -164.160758 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -597.480870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.480870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.001848 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.239 local terms energy: -160.483090 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -573.398396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.398396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.619687 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.005 local terms energy: -152.532685 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -572.747090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.747090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.854708 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.000 local terms energy: -156.176660 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.928 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: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -582.558176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.558176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.946359 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.000 local terms energy: -156.242073 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -573.226691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.226691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.589722 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.002 local terms energy: -154.524194 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -49.216 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: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -532.701323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.701323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.848864 (E_RNA) where: Base-Base interactions energy: -398.223 where: short stacking energy: -148.431 Base-Backbone interact. energy: -0.004 local terms energy: -135.673540 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -548.701749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.701749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.539768 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.173 local terms energy: -138.795799 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -47.266 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -474.141535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.141535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.616706 (E_RNA) where: Base-Base interactions energy: -337.460 where: short stacking energy: -130.227 Base-Backbone interact. energy: 1.260 local terms energy: -139.417566 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -612.916888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.916888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.060693 (E_RNA) where: Base-Base interactions energy: -445.752 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.001 local terms energy: -167.307212 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -600.607800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.607800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.861525 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.477 local terms energy: -172.831214 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -588.015333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.015333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.193069 (E_RNA) where: Base-Base interactions energy: -432.280 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.015 local terms energy: -155.898103 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -48.042 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: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -589.621465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.621465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.990784 (E_RNA) where: Base-Base interactions energy: -427.077 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.002 local terms energy: -162.912311 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -48.720 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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -586.434776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501967 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.002 local terms energy: -153.855167 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -568.076122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.076122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.609712 (E_RNA) where: Base-Base interactions energy: -411.451 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.243 local terms energy: -157.272560 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -558.921792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.921792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.110044 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.002 local terms energy: -143.364402 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -551.954043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.954043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.218756 (E_RNA) where: Base-Base interactions energy: -411.819 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.286 local terms energy: -140.113006 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -44.936 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: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -547.070171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.070171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.122055 (E_RNA) where: Base-Base interactions energy: -397.059 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.608 local terms energy: -149.454560 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -48.125 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: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -471.330920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.330920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.333970 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -125.331 Base-Backbone interact. energy: 0.821 local terms energy: -127.523962 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -608.179101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.179101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.333704 (E_RNA) where: Base-Base interactions energy: -443.097 where: short stacking energy: -173.158 Base-Backbone interact. energy: -0.014 local terms energy: -165.222741 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -598.644663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.644663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.908500 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.126 local terms energy: -164.311651 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -52.050 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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -587.062099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.062099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.789868 (E_RNA) where: Base-Base interactions energy: -434.939 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.004 local terms energy: -152.846297 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -50.273 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -583.943968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.943968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.176382 (E_RNA) where: Base-Base interactions energy: -431.970 where: short stacking energy: -163.603 Base-Backbone interact. energy: -0.164 local terms energy: -152.042799 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -51.626 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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -584.271082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.271082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.594541 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.003 local terms energy: -159.366399 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -568.339040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.339040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.532095 (E_RNA) where: Base-Base interactions energy: -423.653 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.001 local terms energy: -145.039053 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -561.434244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.434244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.704899 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.040 local terms energy: -143.477674 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -564.477146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.761759 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.003 local terms energy: -145.537008 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -539.130550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.130550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.535842 (E_RNA) where: Base-Base interactions energy: -408.781 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.007 local terms energy: -130.913783 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -505.798634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.798634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.460378 (E_RNA) where: Base-Base interactions energy: -395.326 where: short stacking energy: -142.491 Base-Backbone interact. energy: 3.397 local terms energy: -114.530889 where: bonds (distance) C4'-P energy: -6.973 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.175159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.175159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.318157 (E_RNA) where: Base-Base interactions energy: -438.115 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.289 local terms energy: -171.914367 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -599.561813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.561813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663367 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.007 local terms energy: -169.543704 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -588.126175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.126175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.496463 (E_RNA) where: Base-Base interactions energy: -432.504 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.042 local terms energy: -155.951113 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -569.176593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.176593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406667 (E_RNA) where: Base-Base interactions energy: -414.686 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.032 local terms energy: -154.689038 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -568.824903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.824903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.375139 (E_RNA) where: Base-Base interactions energy: -415.971 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.025 local terms energy: -155.525887 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -567.254816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.254816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.562150 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.003 local terms energy: -142.965561 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -47.657 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -565.734565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.734565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.332304 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.342 local terms energy: -145.120892 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -48.671 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -553.183894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.183894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.366985 (E_RNA) where: Base-Base interactions energy: -411.760 where: short stacking energy: -159.787 Base-Backbone interact. energy: 4.161 local terms energy: -145.767340 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -554.643295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.643295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746427 (E_RNA) where: Base-Base interactions energy: -404.339 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.009 local terms energy: -151.398289 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -497.702529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.702529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.981583 (E_RNA) where: Base-Base interactions energy: -367.249 where: short stacking energy: -134.060 Base-Backbone interact. energy: 2.999 local terms energy: -134.731650 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -598.518686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.518686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.617727 (E_RNA) where: Base-Base interactions energy: -432.348 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.002 local terms energy: -167.435003 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -594.252612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.252612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.618274 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.001 local terms energy: -157.768169 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -601.101868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.101868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.284634 (E_RNA) where: Base-Base interactions energy: -444.061 where: short stacking energy: -176.473 Base-Backbone interact. energy: -0.001 local terms energy: -157.223424 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -51.127 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: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -590.278207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.278207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.458169 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.001 local terms energy: -162.349845 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -569.281343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.281343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.504484 (E_RNA) where: Base-Base interactions energy: -419.672 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.055 local terms energy: -149.776655 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -51.181 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: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -551.600463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.600463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.852346 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.022 local terms energy: -134.882471 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -559.867351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.867351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.317349 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.004 local terms energy: -142.256941 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -50.103 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: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -554.971533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.971533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.368752 (E_RNA) where: Base-Base interactions energy: -414.738 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.018 local terms energy: -140.613251 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -546.890679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.890679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.478715 (E_RNA) where: Base-Base interactions energy: -407.235 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.041 local terms energy: -140.202722 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -47.484 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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -504.489324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.489324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.603372 (E_RNA) where: Base-Base interactions energy: -374.185 where: short stacking energy: -139.760 Base-Backbone interact. energy: 2.044 local terms energy: -133.463148 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -603.209872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.209872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.274728 (E_RNA) where: Base-Base interactions energy: -447.748 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.001 local terms energy: -156.682304 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -593.248433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.248433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.620558 (E_RNA) where: Base-Base interactions energy: -434.881 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.001 local terms energy: -158.738994 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.257 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: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -586.986604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.986604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.294367 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.002 local terms energy: -160.285973 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -50.286 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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -586.764392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.764392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.969180 (E_RNA) where: Base-Base interactions energy: -427.719 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.213 local terms energy: -159.037885 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -49.412 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: 346 Temperature: 1.100000 Total energy: -574.337959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.337959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.688620 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.424 local terms energy: -153.555702 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -557.419252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.419252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.619161 (E_RNA) where: Base-Base interactions energy: -408.024 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.001 local terms energy: -149.593499 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -552.899419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.899419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.043721 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.043 local terms energy: -142.483522 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 1.144 (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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -548.997356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.997356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.214311 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.003 local terms energy: -136.927051 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -47.390 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: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -551.474538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.474538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.966007 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.002 local terms energy: -134.819247 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -519.344110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.344110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.948248 (E_RNA) where: Base-Base interactions energy: -382.520 where: short stacking energy: -144.740 Base-Backbone interact. energy: -0.036 local terms energy: -137.393159 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -45.347 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: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -607.670836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.670836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.818088 (E_RNA) where: Base-Base interactions energy: -438.460 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.000 local terms energy: -170.336157 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -591.612284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.612284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.949748 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -167.579 Base-Backbone interact. energy: 1.963 local terms energy: -157.610946 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -588.400524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.474126 (E_RNA) where: Base-Base interactions energy: -427.169 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.001 local terms energy: -161.304747 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -575.562056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.562056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.022172 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.001 local terms energy: -155.662494 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.872 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -582.905927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.905927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.158553 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.000 local terms energy: -159.726573 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -568.423709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.423709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813203 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.166 local terms energy: -148.274834 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -553.317573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.317573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.557981 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.005 local terms energy: -136.965016 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -545.185003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.185003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.532169 (E_RNA) where: Base-Base interactions energy: -412.958 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.017 local terms energy: -132.557476 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -558.164642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.164642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.731803 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.001 local terms energy: -141.217741 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -533.571031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.571031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.882784 (E_RNA) where: Base-Base interactions energy: -392.868 where: short stacking energy: -148.254 Base-Backbone interact. energy: -0.163 local terms energy: -140.851332 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -611.241040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.241040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.447109 (E_RNA) where: Base-Base interactions energy: -444.316 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.001 local terms energy: -167.169753 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -587.645550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.709276 (E_RNA) where: Base-Base interactions energy: -439.650 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.004 local terms energy: -149.472002 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -593.367998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.367998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.593788 (E_RNA) where: Base-Base interactions energy: -431.385 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.001 local terms energy: -162.208640 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -592.713943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.713943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.747414 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.134 local terms energy: -155.809994 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -50.861 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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -577.885011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.885011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.072151 (E_RNA) where: Base-Base interactions energy: -423.441 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.165 local terms energy: -154.466398 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -560.835683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.835683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.289499 (E_RNA) where: Base-Base interactions energy: -426.813 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.585 local terms energy: -133.891550 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -569.905765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.905765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.016323 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.004 local terms energy: -145.537616 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -562.502782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.502782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.657668 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.414 local terms energy: -146.130349 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -524.152893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.152893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.321973 (E_RNA) where: Base-Base interactions energy: -392.218 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.297 local terms energy: -131.806936 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -531.886621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.886621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.690419 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -154.116 Base-Backbone interact. energy: -0.005 local terms energy: -127.769188 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -610.981847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.981847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.193845 (E_RNA) where: Base-Base interactions energy: -441.154 where: short stacking energy: -172.198 Base-Backbone interact. energy: -0.013 local terms energy: -170.026575 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -52.689 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -598.099730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.099730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.366558 (E_RNA) where: Base-Base interactions energy: -441.428 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.000 local terms energy: -156.938845 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -575.970751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.970751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.400662 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.004 local terms energy: -150.447013 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -591.826312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.900053 (E_RNA) where: Base-Base interactions energy: -438.476 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.001 local terms energy: -153.423135 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -589.499669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.499669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.836162 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.000 local terms energy: -160.309893 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.217 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: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -562.557714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.557714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.211585 (E_RNA) where: Base-Base interactions energy: -418.374 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.001 local terms energy: -144.836093 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -551.493450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.493450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.036425 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.245 local terms energy: -146.566835 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -555.235100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.235100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.389186 (E_RNA) where: Base-Base interactions energy: -412.141 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.046 local terms energy: -143.202005 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -535.797895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.797895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.222193 (E_RNA) where: Base-Base interactions energy: -389.063 where: short stacking energy: -141.922 Base-Backbone interact. energy: 0.188 local terms energy: -147.346506 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -539.001962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.001962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.284406 (E_RNA) where: Base-Base interactions energy: -399.062 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.001 local terms energy: -140.221932 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -602.649151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.649151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.729588 (E_RNA) where: Base-Base interactions energy: -435.293 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.013 local terms energy: -167.423403 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -602.481318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.481318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.610920 (E_RNA) where: Base-Base interactions energy: -433.771 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.003 local terms energy: -169.586751 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -606.100066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.100066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.128000 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.001 local terms energy: -168.002139 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.988 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: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -574.704502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.967267 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.295 local terms energy: -150.749404 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -587.238727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.238727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489193 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.004 local terms energy: -159.234968 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -571.262018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.262018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.043324 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.042 local terms energy: -157.731992 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -570.722007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.722007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.922074 (E_RNA) where: Base-Base interactions energy: -415.649 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.005 local terms energy: -155.267994 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -48.888 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: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -543.618555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.618555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.037630 (E_RNA) where: Base-Base interactions energy: -403.971 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.002 local terms energy: -140.064354 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -48.162 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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -547.847878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.847878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.071432 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.281 local terms energy: -147.135196 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -525.106615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.106615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.695940 (E_RNA) where: Base-Base interactions energy: -394.835 where: short stacking energy: -147.503 Base-Backbone interact. energy: 3.470 local terms energy: -134.330733 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -41.643 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: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -606.638785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.638785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.679918 (E_RNA) where: Base-Base interactions energy: -432.834 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.001 local terms energy: -173.845322 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.136 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: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -597.916914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.916914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.184881 (E_RNA) where: Base-Base interactions energy: -440.427 where: short stacking energy: -173.580 Base-Backbone interact. energy: -0.001 local terms energy: -160.219750 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -593.285996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.285996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.657553 (E_RNA) where: Base-Base interactions energy: -434.057 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.001 local terms energy: -159.599241 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -602.897235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.352344 (E_RNA) where: Base-Base interactions energy: -436.149 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.006 local terms energy: -167.197987 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -581.014711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.014711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.259796 (E_RNA) where: Base-Base interactions energy: -429.276 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.616 local terms energy: -151.367946 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -572.165845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.655520 (E_RNA) where: Base-Base interactions energy: -420.266 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.002 local terms energy: -152.387304 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -568.487312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.487312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835084 (E_RNA) where: Base-Base interactions energy: -416.202 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.001 local terms energy: -152.904413 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -545.865900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.370955 (E_RNA) where: Base-Base interactions energy: -409.279 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.001 local terms energy: -137.091059 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -49.475 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: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -532.308574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.308574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.654939 (E_RNA) where: Base-Base interactions energy: -393.964 where: short stacking energy: -144.915 Base-Backbone interact. energy: -0.000 local terms energy: -138.690745 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -527.348564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.348564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.231778 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -147.959 Base-Backbone interact. energy: 0.295 local terms energy: -138.307598 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -599.080349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.080349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.424272 (E_RNA) where: Base-Base interactions energy: -439.511 where: short stacking energy: -174.996 Base-Backbone interact. energy: -0.001 local terms energy: -159.912557 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -588.355606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.355606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.110288 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.299 local terms energy: -158.795328 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -591.569452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.569452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.985653 (E_RNA) where: Base-Base interactions energy: -433.305 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.022 local terms energy: -158.658685 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -579.563867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.563867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.872907 (E_RNA) where: Base-Base interactions energy: -430.110 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.046 local terms energy: -149.716904 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -585.962199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.962199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.144275 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.001 local terms energy: -157.043820 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -561.817174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.817174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.245897 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.241 local terms energy: -148.906194 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -18.896 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: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -567.000052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.000052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.443663 (E_RNA) where: Base-Base interactions energy: -408.827 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.001 local terms energy: -158.615973 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -51.035 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: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -558.108199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.108199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.257945 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.410 local terms energy: -147.490465 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -48.070 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: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -517.924062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.924062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.893359 (E_RNA) where: Base-Base interactions energy: -373.034 where: short stacking energy: -136.096 Base-Backbone interact. energy: -0.194 local terms energy: -145.665588 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -546.512054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.512054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.158262 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -151.123 Base-Backbone interact. energy: -0.003 local terms energy: -144.734772 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -602.032933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.167462 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.002 local terms energy: -164.173555 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -603.086901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.086901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.227317 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.001 local terms energy: -163.812158 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -601.233297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.233297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.447005 (E_RNA) where: Base-Base interactions energy: -437.566 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.001 local terms energy: -166.269519 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -582.032880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.032880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.210236 (E_RNA) where: Base-Base interactions energy: -423.631 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.002 local terms energy: -158.577322 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.863 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -583.579652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.579652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.653071 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.001 local terms energy: -150.114771 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.252 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -575.957079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.246528 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.083 local terms energy: -147.994996 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -561.560839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.560839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876365 (E_RNA) where: Base-Base interactions energy: -419.140 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.013 local terms energy: -142.723776 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -49.101 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: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -534.028569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.028569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.331736 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -148.759 Base-Backbone interact. energy: 0.601 local terms energy: -132.721537 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -557.646291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.646291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847623 (E_RNA) where: Base-Base interactions energy: -409.341 where: short stacking energy: -149.431 Base-Backbone interact. energy: -0.002 local terms energy: -148.504711 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -529.096122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.096122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.153364 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.047 local terms energy: -133.512385 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -45.771 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: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -605.312438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.312438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.359951 (E_RNA) where: Base-Base interactions energy: -444.692 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.003 local terms energy: -160.665287 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -603.781859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.781859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.952783 (E_RNA) where: Base-Base interactions energy: -438.567 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.000 local terms energy: -165.385498 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -595.994635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.994635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.356523 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.001 local terms energy: -167.582482 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.362 (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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -578.977865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.262807 (E_RNA) where: Base-Base interactions energy: -422.331 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.002 local terms energy: -156.930019 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -48.809 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -583.207245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.207245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.433115 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.003 local terms energy: -152.987892 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.715 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -585.704176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.704176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151972 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.003 local terms energy: -162.405232 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.711 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: 354 Temperature: 1.200000 Total energy: -557.654804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.654804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.823372 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.001 local terms energy: -144.231957 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -49.468 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: 354 Temperature: 1.250000 Total energy: -547.767821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.767821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.899362 (E_RNA) where: Base-Base interactions energy: -405.396 where: short stacking energy: -152.726 Base-Backbone interact. energy: 0.638 local terms energy: -143.140795 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -541.557568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.557568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.835193 (E_RNA) where: Base-Base interactions energy: -415.685 where: short stacking energy: -160.528 Base-Backbone interact. energy: 1.691 local terms energy: -127.841451 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -540.600296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.600296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.186309 (E_RNA) where: Base-Base interactions energy: -405.606 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.003 local terms energy: -135.577149 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -609.973691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.973691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.222776 (E_RNA) where: Base-Base interactions energy: -439.193 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.006 local terms energy: -171.023926 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -599.714237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.941633 (E_RNA) where: Base-Base interactions energy: -435.812 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.001 local terms energy: -164.578829 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -587.557231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.557231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.649247 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.029 local terms energy: -159.728116 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -593.092512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.092512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.143463 (E_RNA) where: Base-Base interactions energy: -436.786 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.004 local terms energy: -156.354004 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.841 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -574.636049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.636049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854375 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.001 local terms energy: -145.124675 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -49.069 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: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -574.781925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.781925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.293207 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.009 local terms energy: -158.758088 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -576.550717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.550717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.735612 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.005 local terms energy: -147.149541 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -533.533595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.533595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.111484 (E_RNA) where: Base-Base interactions energy: -405.925 where: short stacking energy: -150.845 Base-Backbone interact. energy: 1.566 local terms energy: -129.752536 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -530.109573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.109573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.788135 (E_RNA) where: Base-Base interactions energy: -402.350 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.040 local terms energy: -128.398346 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -547.025420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.025420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.138674 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.240 local terms energy: -128.140824 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -610.853573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.853573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.092243 (E_RNA) where: Base-Base interactions energy: -446.051 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.002 local terms energy: -165.039791 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -608.625233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.625233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.774538 (E_RNA) where: Base-Base interactions energy: -439.962 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.000 local terms energy: -168.811680 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -591.996420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.996420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.225396 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.000 local terms energy: -166.726585 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -589.147640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.147640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.306401 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.006 local terms energy: -165.332444 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -575.358789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.358789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.492801 (E_RNA) where: Base-Base interactions energy: -427.034 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.002 local terms energy: -148.456332 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -584.713790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.713790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.065954 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.000 local terms energy: -157.254531 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -567.113064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.113064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.469418 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.021 local terms energy: -145.281542 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -49.206 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: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -531.468857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.468857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.876184 (E_RNA) where: Base-Base interactions energy: -405.293 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.034 local terms energy: -130.798367 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -549.257237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.257237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.737849 (E_RNA) where: Base-Base interactions energy: -408.434 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.001 local terms energy: -141.303413 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -47.038 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: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -529.382992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.382992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.823560 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.009 local terms energy: -128.269155 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -46.713 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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -614.958878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.958878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.106865 (E_RNA) where: Base-Base interactions energy: -444.619 where: short stacking energy: -175.394 Base-Backbone interact. energy: -0.006 local terms energy: -170.481341 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -603.216975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.216975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.486049 (E_RNA) where: Base-Base interactions energy: -439.856 where: short stacking energy: -172.797 Base-Backbone interact. energy: -0.006 local terms energy: -163.624313 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.989 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -603.204398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.204398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.347625 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.001 local terms energy: -162.656697 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -52.334 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: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -584.303128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.303128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.747263 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.203 local terms energy: -156.612747 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -571.485904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.485904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.780531 (E_RNA) where: Base-Base interactions energy: -428.936 where: short stacking energy: -163.321 Base-Backbone interact. energy: 1.129 local terms energy: -143.974047 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -574.450448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.869438 (E_RNA) where: Base-Base interactions energy: -419.684 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.003 local terms energy: -155.181849 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.007 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: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -572.045187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.045187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226499 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.002 local terms energy: -151.835246 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.120 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: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -568.153961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.153961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.394806 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.002 local terms energy: -145.057345 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -550.179120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.179120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.191027 (E_RNA) where: Base-Base interactions energy: -404.205 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.001 local terms energy: -146.984635 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -535.581166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.581166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.877522 (E_RNA) where: Base-Base interactions energy: -395.942 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.004 local terms energy: -139.931667 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -47.601 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: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -608.409516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.409516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.507473 (E_RNA) where: Base-Base interactions energy: -439.125 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.001 local terms energy: -169.381673 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.345 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -602.436145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.436145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.639667 (E_RNA) where: Base-Base interactions energy: -442.255 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.002 local terms energy: -160.382463 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.576 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: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -586.419696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.419696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507873 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.003 local terms energy: -155.547793 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.345 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: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -581.914191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.914191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.061539 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.004 local terms energy: -157.202861 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.538 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: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -580.133883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.133883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.249429 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -167.385 Base-Backbone interact. energy: 0.630 local terms energy: -152.191425 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -47.136 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -576.726568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.726568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105783 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.000 local terms energy: -154.256128 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -571.479989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.479989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.193791 (E_RNA) where: Base-Base interactions energy: -419.590 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.001 local terms energy: -152.602685 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -568.257852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.257852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.836832 (E_RNA) where: Base-Base interactions energy: -417.565 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.000 local terms energy: -151.271557 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -52.542 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: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -540.672749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.672749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.285535 (E_RNA) where: Base-Base interactions energy: -410.482 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.002 local terms energy: -130.801451 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -47.542 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: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -558.167383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.167383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.349333 (E_RNA) where: Base-Base interactions energy: -404.649 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.000 local terms energy: -153.700020 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -50.118 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -601.258164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.258164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.309521 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.044 local terms energy: -164.168810 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -602.443669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.443669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.504939 (E_RNA) where: Base-Base interactions energy: -441.833 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.001 local terms energy: -160.671388 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -52.546 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -595.863220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.863220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.327480 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.001 local terms energy: -159.839932 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -577.820568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.820568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886854 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.002 local terms energy: -141.127952 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -577.011204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.011204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.154422 (E_RNA) where: Base-Base interactions energy: -432.947 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.009 local terms energy: -144.198096 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.464 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: 359 Temperature: 1.150000 Total energy: -578.367907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.367907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.857254 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.001 local terms energy: -154.815256 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.675 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -559.857236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.617605 (E_RNA) where: Base-Base interactions energy: -414.336 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.590 local terms energy: -145.691047 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -561.334771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.334771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.822922 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.001 local terms energy: -137.806313 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -545.244564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.244564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.445353 (E_RNA) where: Base-Base interactions energy: -413.931 where: short stacking energy: -148.195 Base-Backbone interact. energy: 0.110 local terms energy: -131.624488 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -48.060 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: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -550.751685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.751685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.004860 (E_RNA) where: Base-Base interactions energy: -412.391 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.003 local terms energy: -138.610787 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -605.914150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.914150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.308088 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.008 local terms energy: -164.660140 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -596.329315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.329315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.498635 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.008 local terms energy: -164.135290 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -593.231193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.231193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.455126 (E_RNA) where: Base-Base interactions energy: -440.825 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.001 local terms energy: -152.798917 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -586.834652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.834652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124956 (E_RNA) where: Base-Base interactions energy: -434.898 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.002 local terms energy: -152.225323 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -48.118 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: 360 Temperature: 1.100000 Total energy: -592.396115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.396115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.541348 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.000 local terms energy: -155.335914 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -565.604937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.604937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.758662 (E_RNA) where: Base-Base interactions energy: -414.367 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.020 local terms energy: -151.371590 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -571.949463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.949463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089819 (E_RNA) where: Base-Base interactions energy: -427.789 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.001 local terms energy: -144.299874 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.665 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: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -554.543578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.543578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.974749 (E_RNA) where: Base-Base interactions energy: -412.688 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.001 local terms energy: -142.285918 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -48.474 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: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -546.956276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.956276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.355130 (E_RNA) where: Base-Base interactions energy: -408.932 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.271 local terms energy: -138.151481 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -48.914 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: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -529.238163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.238163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.027049 (E_RNA) where: Base-Base interactions energy: -388.496 where: short stacking energy: -145.030 Base-Backbone interact. energy: -0.002 local terms energy: -141.529549 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -603.998833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.998833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.124891 (E_RNA) where: Base-Base interactions energy: -444.437 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.172 local terms energy: -159.693468 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -595.296086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.296086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.589774 (E_RNA) where: Base-Base interactions energy: -443.235 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.003 local terms energy: -152.351704 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -50.425 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: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -608.132362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.132362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.281314 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.006 local terms energy: -169.460491 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -51.299 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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -588.867632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.867632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302542 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.241 local terms energy: -154.393010 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -50.581 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: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -573.276616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.276616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.466364 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.381 local terms energy: -153.686692 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.157 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: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -575.860754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.860754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.084847 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.012 local terms energy: -152.011605 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -556.813794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.402068 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -149.379 Base-Backbone interact. energy: -0.280 local terms energy: -148.344772 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -46.562 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -563.333562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.333562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.501080 (E_RNA) where: Base-Base interactions energy: -416.225 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.000 local terms energy: -147.276203 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -549.548691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.548691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.880171 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.001 local terms energy: -134.174510 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -549.284645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.284645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.627016 (E_RNA) where: Base-Base interactions energy: -411.928 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.003 local terms energy: -137.695616 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -48.726 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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -597.983960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.983960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.188230 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -169.372 Base-Backbone interact. energy: 0.773 local terms energy: -162.693669 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -610.315829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.315829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.410856 (E_RNA) where: Base-Base interactions energy: -443.306 where: short stacking energy: -175.267 Base-Backbone interact. energy: -0.001 local terms energy: -167.114047 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -597.435622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.805007 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.012 local terms energy: -158.710574 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -592.160387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.160387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.495467 (E_RNA) where: Base-Base interactions energy: -435.003 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.001 local terms energy: -157.491908 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -50.640 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: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -590.390543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.390543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.494633 (E_RNA) where: Base-Base interactions energy: -425.335 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.000 local terms energy: -165.192605 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -574.541184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.541184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.728006 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.004 local terms energy: -153.323934 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.312 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: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -560.626887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.082090 (E_RNA) where: Base-Base interactions energy: -404.224 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.395 local terms energy: -156.463416 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -553.251597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.251597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.539293 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.001 local terms energy: -147.381197 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -546.037178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.037178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.305192 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.001 local terms energy: -146.575013 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -535.966791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.966791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.112219 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.001 local terms energy: -129.145077 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -11.042 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -604.658899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.658899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.812602 (E_RNA) where: Base-Base interactions energy: -443.503 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.004 local terms energy: -161.305835 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -602.887671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.887671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.978049 (E_RNA) where: Base-Base interactions energy: -439.829 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.007 local terms energy: -163.142777 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.551 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -595.616288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.616288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.909639 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.003 local terms energy: -163.750453 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -594.478455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683038 (E_RNA) where: Base-Base interactions energy: -437.084 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.003 local terms energy: -157.596848 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -48.761 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: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -570.149693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.149693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.302398 (E_RNA) where: Base-Base interactions energy: -422.240 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.001 local terms energy: -148.061695 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -47.935 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: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -570.940423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.012898 (E_RNA) where: Base-Base interactions energy: -423.805 where: short stacking energy: -164.755 Base-Backbone interact. energy: 0.037 local terms energy: -147.245332 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -49.994 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: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -565.820596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.820596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.178405 (E_RNA) where: Base-Base interactions energy: -410.146 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.003 local terms energy: -156.029682 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -554.420564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.420564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.664663 (E_RNA) where: Base-Base interactions energy: -410.351 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.000 local terms energy: -144.313294 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.551 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: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -554.075300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.075300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.218205 (E_RNA) where: Base-Base interactions energy: -410.509 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.000 local terms energy: -143.708929 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -47.867 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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -527.132667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.132667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.632280 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -146.328 Base-Backbone interact. energy: -0.123 local terms energy: -134.008547 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -604.482178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.482178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.680118 (E_RNA) where: Base-Base interactions energy: -435.140 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.001 local terms energy: -169.953980 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -603.287630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.287630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.492838 (E_RNA) where: Base-Base interactions energy: -434.868 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.001 local terms energy: -168.623947 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -606.522032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.522032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.766828 (E_RNA) where: Base-Base interactions energy: -437.311 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.001 local terms energy: -169.454914 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -49.480 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -578.920254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.160454 (E_RNA) where: Base-Base interactions energy: -432.557 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.001 local terms energy: -153.038535 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -569.688128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.688128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.056694 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.003 local terms energy: -142.725632 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.238 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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -586.229074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.229074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.312061 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.050 local terms energy: -155.289914 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.367 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: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -556.243703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.243703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.877915 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.003 local terms energy: -137.336682 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -557.831868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.831868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.097167 (E_RNA) where: Base-Base interactions energy: -408.184 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.219 local terms energy: -149.694370 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -46.597 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: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -569.666485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.666485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.758155 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.001 local terms energy: -151.871144 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.339 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: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -529.330280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.330280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.816109 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -142.597 Base-Backbone interact. energy: -0.011 local terms energy: -132.870260 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -602.831997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.831997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991719 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.001 local terms energy: -161.440383 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -594.994498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.994498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.201233 (E_RNA) where: Base-Base interactions energy: -435.458 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.001 local terms energy: -159.742606 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -48.420 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -597.006161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.006161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.356215 (E_RNA) where: Base-Base interactions energy: -428.425 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.792 local terms energy: -168.139178 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.095 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: 365 Temperature: 1.050000 Total energy: -577.999421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.999421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401600 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.001 local terms energy: -152.018747 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -580.802975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.802975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.939387 (E_RNA) where: Base-Base interactions energy: -430.323 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.000 local terms energy: -150.615588 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.243 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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -585.901336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.901336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333461 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.000 local terms energy: -159.201316 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -50.651 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -586.721512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.721512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873131 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.004 local terms energy: -155.146166 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.257 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -554.593221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.593221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.809121 (E_RNA) where: Base-Base interactions energy: -411.498 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.002 local terms energy: -143.309175 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -553.392052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.392052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.614300 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.001 local terms energy: -130.408287 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -529.893774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.893774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.247446 (E_RNA) where: Base-Base interactions energy: -405.185 where: short stacking energy: -144.653 Base-Backbone interact. energy: -0.399 local terms energy: -124.765076 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -611.221015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.221015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.647731 (E_RNA) where: Base-Base interactions energy: -442.724 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.002 local terms energy: -168.921755 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -52.292 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: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -604.816727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.816727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.958062 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.002 local terms energy: -161.859137 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.141 (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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -598.938137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.938137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.309796 (E_RNA) where: Base-Base interactions energy: -437.290 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.000 local terms energy: -162.713915 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -53.337 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -582.697336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.697336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.493913 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.001 local terms energy: -159.756769 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -48.181 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: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -579.764521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.764521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.040062 (E_RNA) where: Base-Base interactions energy: -417.224 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.316 local terms energy: -162.500779 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -49.535 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: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -572.226852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.226852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.353869 (E_RNA) where: Base-Base interactions energy: -422.643 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.043 local terms energy: -149.668511 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -565.845700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.845700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.234751 (E_RNA) where: Base-Base interactions energy: -414.811 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.413 local terms energy: -151.010269 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -564.216021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.216021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.526830 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.002 local terms energy: -141.009575 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -533.621660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.621660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.973829 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.128 local terms energy: -131.820623 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -525.701939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.701939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.154673 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.001 local terms energy: -130.828958 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -601.749444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.749444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.898085 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.032 local terms energy: -167.671410 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -593.987963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.987963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.575881 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.005 local terms energy: -165.678677 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -607.507119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.507119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.566557 (E_RNA) where: Base-Base interactions energy: -445.394 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.041 local terms energy: -162.131481 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -591.872524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.872524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.174932 (E_RNA) where: Base-Base interactions energy: -433.801 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.280 local terms energy: -158.094512 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -572.415707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.415707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.016691 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.123 local terms energy: -166.617584 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -50.699 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: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -564.829683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.829683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.264655 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.002 local terms energy: -147.332075 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -553.969322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.969322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.266201 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.140 local terms energy: -148.121185 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -551.783739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.783739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.341167 (E_RNA) where: Base-Base interactions energy: -410.680 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.123 local terms energy: -141.538199 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -543.910621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.910621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.801145 (E_RNA) where: Base-Base interactions energy: -403.233 where: short stacking energy: -147.813 Base-Backbone interact. energy: -0.005 local terms energy: -141.774488 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -531.429432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.429432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.720756 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -148.096 Base-Backbone interact. energy: -0.124 local terms energy: -131.976059 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -48.412 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -606.150111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.150111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.271965 (E_RNA) where: Base-Base interactions energy: -444.018 where: short stacking energy: -172.823 Base-Backbone interact. energy: -0.005 local terms energy: -162.248715 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.624 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: 368 Temperature: 0.950000 Total energy: -602.630002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.630002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.806567 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.001 local terms energy: -162.623075 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -51.989 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -583.955304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.955304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.274685 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.419 local terms energy: -159.443934 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -48.345 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: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -586.105518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.105518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.721512 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.003 local terms energy: -161.577532 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -579.355908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.355908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.706265 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.053 local terms energy: -156.595837 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -568.324925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.604735 (E_RNA) where: Base-Base interactions energy: -428.468 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.241 local terms energy: -139.895469 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.268 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: 368 Temperature: 1.200000 Total energy: -565.771647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.771647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.101487 (E_RNA) where: Base-Base interactions energy: -417.636 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.123 local terms energy: -148.342339 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.242 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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -542.871797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.871797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.563760 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -145.058 Base-Backbone interact. energy: 0.107 local terms energy: -144.854879 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -44.972 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: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -548.800227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.800227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.694744 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.157 local terms energy: -148.542191 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -535.132193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.132193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.105746 (E_RNA) where: Base-Base interactions energy: -387.895 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.018 local terms energy: -148.192706 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -605.630629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.630629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.817225 (E_RNA) where: Base-Base interactions energy: -437.450 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.007 local terms energy: -168.567745 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -600.803623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.803623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893168 (E_RNA) where: Base-Base interactions energy: -440.813 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.002 local terms energy: -160.077875 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -595.671084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.671084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.867847 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.004 local terms energy: -162.732864 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -584.678922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.678922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.813838 (E_RNA) where: Base-Base interactions energy: -436.843 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.009 local terms energy: -147.961459 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -576.752426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.752426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.066498 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.001 local terms energy: -157.251554 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -577.505536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.692521 (E_RNA) where: Base-Base interactions energy: -410.746 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.004 local terms energy: -166.942712 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -47.763 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: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -559.520517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.074888 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.004 local terms energy: -144.953456 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -561.075947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.075947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.646333 (E_RNA) where: Base-Base interactions energy: -413.350 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.001 local terms energy: -148.450655 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -550.814458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.814458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.185214 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.005 local terms energy: -136.319812 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -49.396 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: 369 Temperature: 1.350000 Total energy: -542.258543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.258543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.643834 (E_RNA) where: Base-Base interactions energy: -407.193 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.250 local terms energy: -135.200397 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -607.269010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.269010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.381388 (E_RNA) where: Base-Base interactions energy: -442.113 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.001 local terms energy: -165.267726 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.806 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: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -607.000232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.000232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.089720 (E_RNA) where: Base-Base interactions energy: -441.844 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.000 local terms energy: -165.244936 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -598.223328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.550261 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.042 local terms energy: -171.640176 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -591.398400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.528766 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.355 local terms energy: -160.504350 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -50.125 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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -573.902961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.902961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.058758 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.001 local terms energy: -153.862216 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -573.392635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.392635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.859402 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.413 local terms energy: -150.035932 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -566.464828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.464828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.758764 (E_RNA) where: Base-Base interactions energy: -419.147 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.414 local terms energy: -147.198236 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -48.380 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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -547.701114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.701114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.861843 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.010 local terms energy: -144.685505 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -49.650 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: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -540.205569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.205569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.791292 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.004 local terms energy: -135.606175 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -524.705661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.705661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509387 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.515 local terms energy: -119.764990 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -600.604029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.604029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.680268 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.005 local terms energy: -164.230296 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -51.446 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: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -597.581114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.581114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.757115 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.000 local terms energy: -165.699054 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -51.527 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: 371 Temperature: 1.000000 Total energy: -595.684635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.684635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.998944 (E_RNA) where: Base-Base interactions energy: -439.581 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.214 local terms energy: -156.203310 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -596.725176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.725176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.988766 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.002 local terms energy: -162.939122 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -51.879 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: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -575.789504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.789504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963963 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -159.395 Base-Backbone interact. energy: 0.062 local terms energy: -154.481325 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -578.492086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.657787 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.158 local terms energy: -146.927679 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -566.032551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.032551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.436496 (E_RNA) where: Base-Base interactions energy: -420.787 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.000 local terms energy: -145.648809 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -553.116700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.116700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.347780 (E_RNA) where: Base-Base interactions energy: -415.198 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.002 local terms energy: -138.147708 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -553.753117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.753117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.977950 (E_RNA) where: Base-Base interactions energy: -414.011 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.000 local terms energy: -139.966951 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -48.491 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: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -523.752770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.752770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.239239 (E_RNA) where: Base-Base interactions energy: -394.386 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.185 local terms energy: -129.668861 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -600.143874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.143874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.374578 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.001 local terms energy: -165.305559 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -52.148 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: 372 Temperature: 0.950000 Total energy: -601.868292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.868292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.990019 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.003 local terms energy: -162.239821 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.833 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: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -585.104650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.104650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.279794 (E_RNA) where: Base-Base interactions energy: -436.850 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.004 local terms energy: -148.425879 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -583.075505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.075505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.240532 (E_RNA) where: Base-Base interactions energy: -429.894 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.122 local terms energy: -153.224394 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -574.887664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.887664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.949283 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.002 local terms energy: -153.588324 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -49.533 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: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -570.171819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.171819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498593 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.002 local terms energy: -142.286601 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.888 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -553.171282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.171282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.429481 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.002 local terms energy: -139.092357 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -49.544 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -577.102418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.102418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718768 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.001 local terms energy: -149.930599 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -46.745 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: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -534.910444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.910444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.423736 (E_RNA) where: Base-Base interactions energy: -402.913 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.047 local terms energy: -132.463532 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -541.598810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.598810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.235887 (E_RNA) where: Base-Base interactions energy: -407.090 where: short stacking energy: -154.799 Base-Backbone interact. energy: 1.038 local terms energy: -136.464021 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -601.838452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.838452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.069821 (E_RNA) where: Base-Base interactions energy: -437.517 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.000 local terms energy: -164.552380 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -595.415142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.415142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.677173 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.003 local terms energy: -165.392731 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -599.278427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.278427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.761554 (E_RNA) where: Base-Base interactions energy: -432.373 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.000 local terms energy: -167.387654 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -51.218 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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -581.083596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.083596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.260402 (E_RNA) where: Base-Base interactions energy: -430.079 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.283 local terms energy: -150.898115 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -47.722 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -580.570571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.570571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.854021 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.003 local terms energy: -153.082261 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.586 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: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -569.264020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.264020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.416859 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.004 local terms energy: -152.249131 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -561.054661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.054661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274246 (E_RNA) where: Base-Base interactions energy: -422.919 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.041 local terms energy: -138.314377 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -46.529 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: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -559.475495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.475495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.822168 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -154.665 Base-Backbone interact. energy: -0.001 local terms energy: -142.560828 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -540.449641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.449641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.893649 (E_RNA) where: Base-Base interactions energy: -395.086 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.090 local terms energy: -145.717760 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -549.076768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.076768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.552998 (E_RNA) where: Base-Base interactions energy: -406.773 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.001 local terms energy: -142.778822 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -48.906 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: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -608.212754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.212754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.500299 (E_RNA) where: Base-Base interactions energy: -444.961 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.000 local terms energy: -163.539016 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -597.001476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.001476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183693 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.043 local terms energy: -166.708196 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -587.308343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.552145 (E_RNA) where: Base-Base interactions energy: -434.299 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.005 local terms energy: -153.247808 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.879 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -594.152627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.152627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.394442 (E_RNA) where: Base-Base interactions energy: -434.184 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.001 local terms energy: -160.671193 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -572.688228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.688228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.272834 (E_RNA) where: Base-Base interactions energy: -412.830 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.367 local terms energy: -160.075568 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -580.794584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.794584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.022559 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.001 local terms energy: -159.205615 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.349 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: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -557.506140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.506140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748691 (E_RNA) where: Base-Base interactions energy: -407.098 where: short stacking energy: -146.309 Base-Backbone interact. energy: -0.023 local terms energy: -150.628161 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.517 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: 374 Temperature: 1.250000 Total energy: -573.414532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.414532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.693892 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.004 local terms energy: -146.544720 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -536.399043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.399043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.064324 (E_RNA) where: Base-Base interactions energy: -391.798 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.004 local terms energy: -145.262909 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -556.210199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.210199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.518989 (E_RNA) where: Base-Base interactions energy: -407.753 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.652 local terms energy: -148.113487 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -608.868916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.868916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.040633 (E_RNA) where: Base-Base interactions energy: -444.544 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.001 local terms energy: -164.495535 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -600.625103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.625103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.750022 (E_RNA) where: Base-Base interactions energy: -449.024 where: short stacking energy: -175.038 Base-Backbone interact. energy: -0.004 local terms energy: -151.721425 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.168 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: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -587.895865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023135 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.207 local terms energy: -154.281968 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -50.914 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -579.194973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.194973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.387623 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.012 local terms energy: -148.056062 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -49.839 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: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -584.051264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.051264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.516868 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.000 local terms energy: -146.393233 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -569.438664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.438664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.585728 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.602 local terms energy: -145.242759 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -570.203980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.203980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374655 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.001 local terms energy: -154.368759 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -49.059 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: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -556.664874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.664874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.266609 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -155.450 Base-Backbone interact. energy: 0.064 local terms energy: -149.088871 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -47.175 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -547.118509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.118509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.959364 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.001 local terms energy: -145.685828 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -525.492544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.492544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.873815 (E_RNA) where: Base-Base interactions energy: -407.369 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.156 local terms energy: -118.348978 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -44.185 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: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -600.668915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.668915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.040143 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.004 local terms energy: -160.864487 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -49.396 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -599.919769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.919769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.175124 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.002 local terms energy: -168.928023 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -595.425157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.425157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.717884 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.000 local terms energy: -162.034188 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -592.037035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.037035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.533586 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.787 local terms energy: -159.664931 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -567.813254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.813254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.299183 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -154.549 Base-Backbone interact. energy: -0.018 local terms energy: -154.771832 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -581.293944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.293944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.584042 (E_RNA) where: Base-Base interactions energy: -426.328 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.001 local terms energy: -155.255132 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -50.339 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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -555.604077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.604077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.990458 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.044 local terms energy: -138.766618 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -566.048450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.048450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.391087 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.012 local terms energy: -146.995355 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -547.121580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.121580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.546657 (E_RNA) where: Base-Base interactions energy: -404.507 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.077 local terms energy: -143.033037 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -540.463790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.990032 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.003 local terms energy: -143.719386 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -47.813 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: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -606.522415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.522415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.789614 (E_RNA) where: Base-Base interactions energy: -442.725 where: short stacking energy: -173.120 Base-Backbone interact. energy: -0.000 local terms energy: -164.063821 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.019 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: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -599.093287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.093287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.207836 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.000 local terms energy: -157.093033 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -50.269 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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -598.422665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.422665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.618388 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.000 local terms energy: -164.884007 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -576.185933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.521039 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.006 local terms energy: -152.746583 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -584.038738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.038738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.287923 (E_RNA) where: Base-Base interactions energy: -437.253 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.002 local terms energy: -148.423713 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.249 (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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -571.824359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166876 (E_RNA) where: Base-Base interactions energy: -414.711 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.001 local terms energy: -157.454927 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -48.230 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: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -558.466689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.466689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.730368 (E_RNA) where: Base-Base interactions energy: -418.408 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.010 local terms energy: -140.311883 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -571.013237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.038719 (E_RNA) where: Base-Base interactions energy: -409.698 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.156 local terms energy: -161.994707 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -560.795026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.795026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.034464 (E_RNA) where: Base-Base interactions energy: -411.422 where: short stacking energy: -155.555 Base-Backbone interact. energy: 0.024 local terms energy: -149.636601 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -526.870263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.870263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.402920 (E_RNA) where: Base-Base interactions energy: -384.069 where: short stacking energy: -148.038 Base-Backbone interact. energy: -0.004 local terms energy: -144.329976 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 1.533 (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: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -606.052461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.052461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.429749 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.001 local terms energy: -169.600110 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -51.873 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -595.020477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.020477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.152414 (E_RNA) where: Base-Base interactions energy: -440.125 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.021 local terms energy: -155.006831 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.857 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: 378 Temperature: 1.000000 Total energy: -586.679304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.679304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765988 (E_RNA) where: Base-Base interactions energy: -436.635 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.302 local terms energy: -153.853096 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -592.353062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.601232 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.041 local terms energy: -166.245992 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -576.668919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.668919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.835407 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.001 local terms energy: -153.308366 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -561.837329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.837329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.017765 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.008 local terms energy: -143.816154 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -570.794208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.794208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.416683 (E_RNA) where: Base-Base interactions energy: -423.459 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.000 local terms energy: -147.956753 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -549.930223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.930223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.069767 (E_RNA) where: Base-Base interactions energy: -409.618 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.791 local terms energy: -139.660416 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.868 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: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -526.799372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.799372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.207455 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.091 local terms energy: -119.390612 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -544.922318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.922318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.756573 (E_RNA) where: Base-Base interactions energy: -407.420 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.001 local terms energy: -138.336159 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -47.998 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: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -602.431387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.431387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.453083 (E_RNA) where: Base-Base interactions energy: -443.967 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.002 local terms energy: -158.483981 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.635 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: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -595.275142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.275142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.466605 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.165 local terms energy: -156.388462 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.419 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: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -588.500987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.500987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.064372 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.020 local terms energy: -168.595274 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -591.762285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.762285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926003 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.301 local terms energy: -155.726280 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -587.389274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.389274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.580145 (E_RNA) where: Base-Base interactions energy: -433.646 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.001 local terms energy: -153.933634 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.890 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: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -573.677282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.677282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.015134 (E_RNA) where: Base-Base interactions energy: -430.707 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.001 local terms energy: -143.307425 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -567.247518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.247518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.638557 (E_RNA) where: Base-Base interactions energy: -414.668 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.007 local terms energy: -152.963440 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.509 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: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -566.974651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365152 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.004 local terms energy: -147.523978 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -522.703129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.703129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.576608 (E_RNA) where: Base-Base interactions energy: -381.440 where: short stacking energy: -144.671 Base-Backbone interact. energy: -0.004 local terms energy: -142.131965 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -546.361409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.361409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.811662 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.044 local terms energy: -146.780644 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -605.325780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.325780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.566749 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -173.846 Base-Backbone interact. energy: -0.002 local terms energy: -159.277995 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -591.415400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.415400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.655158 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.001 local terms energy: -157.516669 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -595.804977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.804977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.892651 (E_RNA) where: Base-Base interactions energy: -432.869 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.001 local terms energy: -163.681979 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -585.377489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.377489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422259 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.002 local terms energy: -158.915596 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -581.730359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.730359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.246995 (E_RNA) where: Base-Base interactions energy: -426.962 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.003 local terms energy: -155.400372 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -585.982265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.982265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.131127 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.042 local terms energy: -169.942426 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -50.192 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: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -557.416818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.416818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.505357 (E_RNA) where: Base-Base interactions energy: -417.434 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.156 local terms energy: -139.914730 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -46.330 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -550.071745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.071745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.605936 (E_RNA) where: Base-Base interactions energy: -408.214 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.001 local terms energy: -142.391185 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -48.086 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: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -545.619824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.619824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.979802 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.001 local terms energy: -135.275325 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -511.068419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.068419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.286425 (E_RNA) where: Base-Base interactions energy: -376.713 where: short stacking energy: -133.347 Base-Backbone interact. energy: -0.299 local terms energy: -134.273822 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -43.499 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: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -599.021247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.021247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.124710 (E_RNA) where: Base-Base interactions energy: -438.169 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.046 local terms energy: -160.909454 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -51.857 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: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -607.390791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.390791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.494416 (E_RNA) where: Base-Base interactions energy: -445.955 where: short stacking energy: -174.494 Base-Backbone interact. energy: 0.469 local terms energy: -162.008345 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.118 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: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -585.437045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.437045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.854493 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.001 local terms energy: -161.007936 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -45.320 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: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -582.373299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.373299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680945 (E_RNA) where: Base-Base interactions energy: -429.446 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.002 local terms energy: -153.240592 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -576.969376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.969376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.079913 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.026 local terms energy: -152.189679 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -567.165574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.165574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.348787 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.161 local terms energy: -148.402782 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -566.355019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.355019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.676691 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.280 local terms energy: -143.015986 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -556.846999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.846999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.397149 (E_RNA) where: Base-Base interactions energy: -416.971 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.002 local terms energy: -140.423866 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -550.540158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.540158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.791530 (E_RNA) where: Base-Base interactions energy: -408.610 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.004 local terms energy: -142.177579 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.607 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -524.808395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.808395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.166258 (E_RNA) where: Base-Base interactions energy: -396.632 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.001 local terms energy: -128.532479 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -46.224 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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -605.429250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.429250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.814644 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.001 local terms energy: -166.935803 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.881 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: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -602.956051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.956051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.204248 (E_RNA) where: Base-Base interactions energy: -441.387 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.006 local terms energy: -161.811305 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -50.536 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: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -595.979487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.979487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.114558 (E_RNA) where: Base-Base interactions energy: -446.663 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.042 local terms energy: -149.409018 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.510 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: 382 Temperature: 1.050000 Total energy: -585.323690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.323690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.495139 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.001 local terms energy: -159.541641 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -577.990306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.990306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.043085 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.244 local terms energy: -148.233968 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -565.438118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.438118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.290821 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.282 local terms energy: -149.776485 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -568.047390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.047390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.481943 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.289 local terms energy: -152.561703 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.642 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: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -552.250222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.250222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.695332 (E_RNA) where: Base-Base interactions energy: -401.502 where: short stacking energy: -150.234 Base-Backbone interact. energy: -0.527 local terms energy: -150.665526 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -535.726167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.726167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.198785 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.094 local terms energy: -126.842332 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -542.988513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.988513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.206505 (E_RNA) where: Base-Base interactions energy: -412.482 where: short stacking energy: -152.446 Base-Backbone interact. energy: -0.244 local terms energy: -130.480336 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -44.649 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: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -601.028231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.028231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.189224 (E_RNA) where: Base-Base interactions energy: -437.145 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.281 local terms energy: -163.762843 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -51.225 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: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -596.908436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.908436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.064737 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.024 local terms energy: -158.083748 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -52.288 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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -591.132107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.132107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.550696 (E_RNA) where: Base-Base interactions energy: -429.130 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.244 local terms energy: -163.942740 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -584.081014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.081014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.203822 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.001 local terms energy: -148.783316 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -584.070405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.070405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.483596 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.001 local terms energy: -154.630666 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.243 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: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -578.818011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.959589 (E_RNA) where: Base-Base interactions energy: -417.861 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.001 local terms energy: -161.098266 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.590 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: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -555.718933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.718933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.862231 (E_RNA) where: Base-Base interactions energy: -417.056 where: short stacking energy: -153.953 Base-Backbone interact. energy: 1.323 local terms energy: -143.763406 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -563.792777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.792777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.919687 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.787 local terms energy: -142.668009 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -533.664323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.664323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.090496 (E_RNA) where: Base-Base interactions energy: -407.190 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.301 local terms energy: -126.599620 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -528.694777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.694777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.198883 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -141.517 Base-Backbone interact. energy: -0.004 local terms energy: -135.993488 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -614.112719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.112719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.195237 (E_RNA) where: Base-Base interactions energy: -448.925 where: short stacking energy: -175.528 Base-Backbone interact. energy: -0.000 local terms energy: -165.269468 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -600.296107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.296107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.429271 (E_RNA) where: Base-Base interactions energy: -439.125 where: short stacking energy: -177.286 Base-Backbone interact. energy: -0.289 local terms energy: -161.015456 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -597.414825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.414825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.576808 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.001 local terms energy: -161.471922 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -51.459 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: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -584.150034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.311714 (E_RNA) where: Base-Base interactions energy: -428.413 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.005 local terms energy: -156.021545 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.162 (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: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -577.299362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.299362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.350233 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.001 local terms energy: -144.846926 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -46.305 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: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -558.816787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.962366 (E_RNA) where: Base-Base interactions energy: -420.653 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.001 local terms energy: -138.308368 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -557.984517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.984517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.495839 (E_RNA) where: Base-Base interactions energy: -413.480 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.088 local terms energy: -145.260876 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -557.016604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.016604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.456947 (E_RNA) where: Base-Base interactions energy: -409.392 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.702 local terms energy: -147.362635 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -532.634627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.634627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.808660 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.001 local terms energy: -137.345140 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -49.280 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: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -531.505831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.505831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.603224 (E_RNA) where: Base-Base interactions energy: -399.089 where: short stacking energy: -146.838 Base-Backbone interact. energy: -0.011 local terms energy: -132.502759 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -613.041674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.041674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.162943 (E_RNA) where: Base-Base interactions energy: -443.314 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.002 local terms energy: -169.846760 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -596.582013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.582013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.635499 (E_RNA) where: Base-Base interactions energy: -440.577 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.001 local terms energy: -156.057972 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -50.642 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -598.861880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.861880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222502 (E_RNA) where: Base-Base interactions energy: -439.640 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.042 local terms energy: -159.540507 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.262 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: 385 Temperature: 1.050000 Total energy: -584.939716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.184721 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.001 local terms energy: -154.475596 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -572.630206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.630206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126592 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.000 local terms energy: -151.619668 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -48.544 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: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -565.647274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.176472 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.122 local terms energy: -153.620398 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -560.526222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.526222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.570723 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.000 local terms energy: -140.949028 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -570.167947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.167947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.395455 (E_RNA) where: Base-Base interactions energy: -424.029 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.001 local terms energy: -146.365081 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -551.472205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.472205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.172320 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.001 local terms energy: -140.767210 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -46.528 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: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -531.147883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.147883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.622829 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.002 local terms energy: -123.000900 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -8.133 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -603.997083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.997083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.061620 (E_RNA) where: Base-Base interactions energy: -438.880 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.001 local terms energy: -165.180952 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -594.757687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.757687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.874008 (E_RNA) where: Base-Base interactions energy: -440.663 where: short stacking energy: -174.669 Base-Backbone interact. energy: -0.042 local terms energy: -154.590604 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -595.390856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.602073 (E_RNA) where: Base-Base interactions energy: -445.127 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.001 local terms energy: -150.603032 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -588.202514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.483804 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.289 local terms energy: -162.800944 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -581.710574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.710574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922774 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.001 local terms energy: -148.835236 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -569.368262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.368262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.788653 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.001 local terms energy: -145.693514 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -564.637049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.637049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.871353 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.016 local terms energy: -146.622420 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -550.856076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.856076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.293673 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.012 local terms energy: -146.387102 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -552.190795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.190795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.806997 (E_RNA) where: Base-Base interactions energy: -406.269 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.005 local terms energy: -146.532672 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.494 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: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -534.588470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.588470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.005436 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -146.256 Base-Backbone interact. energy: 1.009 local terms energy: -131.978387 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -46.969 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -607.863485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.863485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.157408 (E_RNA) where: Base-Base interactions energy: -436.358 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.006 local terms energy: -171.793899 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -596.549796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.549796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.655136 (E_RNA) where: Base-Base interactions energy: -444.017 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.001 local terms energy: -153.421902 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -588.902954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.902954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.402557 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.002 local terms energy: -156.908050 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.298 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: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -591.776607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.776607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.053551 (E_RNA) where: Base-Base interactions energy: -424.628 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.000 local terms energy: -167.425177 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -575.530208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.530208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.639111 (E_RNA) where: Base-Base interactions energy: -426.606 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.000 local terms energy: -150.420231 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -573.915442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.915442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.272518 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.001 local terms energy: -154.270769 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.707 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: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -552.520076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.520076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.800245 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.023 local terms energy: -139.067325 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -560.552139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.552139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.931968 (E_RNA) where: Base-Base interactions energy: -409.806 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.003 local terms energy: -151.123050 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -47.269 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: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -562.932271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.932271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.199011 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.003 local terms energy: -152.989763 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.725 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: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -556.605014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.605014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.026353 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.313 local terms energy: -143.293446 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -48.574 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: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -603.623543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.623543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.773897 (E_RNA) where: Base-Base interactions energy: -443.166 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.000 local terms energy: -160.607357 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.446 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: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -593.508932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.508932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.695928 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.000 local terms energy: -160.380865 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -596.026194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.026194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412958 (E_RNA) where: Base-Base interactions energy: -424.604 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.001 local terms energy: -171.807481 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -592.416789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.416789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674678 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.000 local terms energy: -154.710262 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -48.861 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: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -578.496170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.496170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665047 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.001 local terms energy: -147.990651 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -557.560224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.560224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.654271 (E_RNA) where: Base-Base interactions energy: -407.592 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.045 local terms energy: -150.016769 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -568.876325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.876325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.009272 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -159.546 Base-Backbone interact. energy: 1.552 local terms energy: -142.910495 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -49.508 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: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -554.286974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.286974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028802 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.172 local terms energy: -142.423977 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -543.065571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.065571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.405911 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -148.575 Base-Backbone interact. energy: -0.004 local terms energy: -138.756424 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -540.190140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.190140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.001432 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.029 local terms energy: -135.930468 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -606.568196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.568196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.857510 (E_RNA) where: Base-Base interactions energy: -434.450 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.156 local terms energy: -172.250720 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -596.540971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.540971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.197580 (E_RNA) where: Base-Base interactions energy: -431.918 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.001 local terms energy: -165.278949 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -593.597121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.597121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.770835 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.000 local terms energy: -164.532099 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -598.035151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.035151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.316135 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.001 local terms energy: -168.736661 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -577.530511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.530511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.965714 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.002 local terms energy: -148.278788 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -567.594750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118979 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.005 local terms energy: -151.453637 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -555.995276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.995276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285860 (E_RNA) where: Base-Base interactions energy: -412.210 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.005 local terms energy: -144.070705 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.021 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: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -549.816943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.547578 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.002 local terms energy: -144.159690 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -557.795149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.795149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.129645 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.001 local terms energy: -137.888812 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -551.489651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.489651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.470859 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.014 local terms energy: -142.790784 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -604.489733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.489733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.682377 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -165.016 Base-Backbone interact. energy: 0.184 local terms energy: -167.593169 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -599.528420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.528420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.765455 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.001 local terms energy: -157.529844 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -48.301 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: 390 Temperature: 1.000000 Total energy: -589.965090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.965090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.195604 (E_RNA) where: Base-Base interactions energy: -427.052 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.002 local terms energy: -163.141796 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -48.629 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: 390 Temperature: 1.050000 Total energy: -590.433388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.433388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.704046 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.001 local terms energy: -158.697334 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -585.222728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.222728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.582604 (E_RNA) where: Base-Base interactions energy: -421.930 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.001 local terms energy: -163.651764 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -578.391924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.391924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.613071 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.007 local terms energy: -156.895106 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -561.688416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.688416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.932920 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.002 local terms energy: -143.222887 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -553.599020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.599020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.470153 (E_RNA) where: Base-Base interactions energy: -405.722 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.006 local terms energy: -148.741694 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -560.520885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.520885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.924710 (E_RNA) where: Base-Base interactions energy: -418.380 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.021 local terms energy: -142.523989 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -549.420806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.420806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.928579 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.001 local terms energy: -146.219499 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -49.230 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: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -609.547836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.547836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.668191 (E_RNA) where: Base-Base interactions energy: -436.713 where: short stacking energy: -167.607 Base-Backbone interact. energy: 0.978 local terms energy: -173.932652 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -52.105 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -603.460334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.460334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.659288 (E_RNA) where: Base-Base interactions energy: -433.787 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.002 local terms energy: -169.869835 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -595.380179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.380179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.732606 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.127 local terms energy: -159.422600 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -582.271531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.271531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.492782 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.000 local terms energy: -159.748859 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -48.091 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -581.726844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.726844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.962296 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.009 local terms energy: -151.995818 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -568.423230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.423230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.546652 (E_RNA) where: Base-Base interactions energy: -418.649 where: short stacking energy: -150.543 Base-Backbone interact. energy: -0.000 local terms energy: -149.897681 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -570.779184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.779184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.961223 (E_RNA) where: Base-Base interactions energy: -420.263 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.618 local terms energy: -150.349941 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -571.927701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.927701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249717 (E_RNA) where: Base-Base interactions energy: -418.840 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.239 local terms energy: -153.170570 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -49.542 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: 391 Temperature: 1.300000 Total energy: -532.598314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.598314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.042411 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -142.918 Base-Backbone interact. energy: -0.015 local terms energy: -147.684083 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -546.938286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.938286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.149111 (E_RNA) where: Base-Base interactions energy: -405.074 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.248 local terms energy: -141.827923 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -44.277 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: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -616.924980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.924980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.586275 (E_RNA) where: Base-Base interactions energy: -447.737 where: short stacking energy: -174.065 Base-Backbone interact. energy: -0.280 local terms energy: -169.569197 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -51.743 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: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -607.275573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.275573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.596079 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.239 local terms energy: -176.574848 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -601.716749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.716749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.039161 (E_RNA) where: Base-Base interactions energy: -435.476 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.001 local terms energy: -166.562779 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -51.537 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: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -592.161978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.485923 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.000 local terms energy: -155.215598 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -576.611184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.611184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.709276 (E_RNA) where: Base-Base interactions energy: -433.886 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.001 local terms energy: -142.822171 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -46.793 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: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -579.684336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.684336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.448834 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.000 local terms energy: -160.032774 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -575.176244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.603957 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.001 local terms energy: -147.991855 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -566.032176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.032176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.686435 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.003 local terms energy: -144.788965 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -559.581084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.581084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.777151 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.198 local terms energy: -146.294948 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -46.910 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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -542.033284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.033284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.333123 (E_RNA) where: Base-Base interactions energy: -406.178 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.009 local terms energy: -136.146968 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -48.825 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: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -606.718121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.718121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.093905 (E_RNA) where: Base-Base interactions energy: -442.172 where: short stacking energy: -173.633 Base-Backbone interact. energy: -0.010 local terms energy: -164.911795 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -604.692968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.692968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894763 (E_RNA) where: Base-Base interactions energy: -437.533 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.005 local terms energy: -167.356795 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -598.606609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.606609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.922883 (E_RNA) where: Base-Base interactions energy: -441.024 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.144 local terms energy: -157.754945 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -574.311996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.311996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860457 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.017 local terms energy: -154.120237 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -579.679282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.679282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.199180 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.001 local terms energy: -152.962277 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -565.972790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.972790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.389531 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.005 local terms energy: -144.289108 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -560.899396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.899396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.115429 (E_RNA) where: Base-Base interactions energy: -414.070 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.138 local terms energy: -146.907704 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -50.375 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -559.600936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.600936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090040 (E_RNA) where: Base-Base interactions energy: -416.536 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.001 local terms energy: -143.961206 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -562.612495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.612495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867077 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.217 local terms energy: -143.140198 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -49.856 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: 393 Temperature: 1.350000 Total energy: -530.906865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.906865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.486999 (E_RNA) where: Base-Base interactions energy: -400.772 where: short stacking energy: -147.560 Base-Backbone interact. energy: -0.029 local terms energy: -130.685796 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -613.332695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.332695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.511758 (E_RNA) where: Base-Base interactions energy: -448.354 where: short stacking energy: -175.625 Base-Backbone interact. energy: -0.001 local terms energy: -165.156193 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -52.063 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: 394 Temperature: 0.950000 Total energy: -599.067247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.067247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.305070 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.019 local terms energy: -164.003450 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -582.593458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.593458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.946840 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.008 local terms energy: -154.434650 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -597.660684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.660684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.073198 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.281 local terms energy: -160.367520 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.673 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: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -586.527639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.527639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.184653 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.001 local terms energy: -166.270200 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.549 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: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -578.945324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.945324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.292943 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.004 local terms energy: -151.014602 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -48.409 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -572.446153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.446153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.633703 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.000 local terms energy: -148.468121 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -566.085097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.085097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.175620 (E_RNA) where: Base-Base interactions energy: -416.310 where: short stacking energy: -156.310 Base-Backbone interact. energy: 0.149 local terms energy: -150.014205 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -537.837124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.837124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.404808 (E_RNA) where: Base-Base interactions energy: -407.682 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.007 local terms energy: -130.715305 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -551.083165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.083165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.466906 (E_RNA) where: Base-Base interactions energy: -405.794 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.015 local terms energy: -145.658077 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.337 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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -611.036667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.036667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.249758 (E_RNA) where: Base-Base interactions energy: -440.870 where: short stacking energy: -173.695 Base-Backbone interact. energy: -0.001 local terms energy: -170.378877 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -593.461787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.461787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.521214 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.001 local terms energy: -157.157123 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -48.364 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -589.043460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.043460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246260 (E_RNA) where: Base-Base interactions energy: -431.410 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.006 local terms energy: -157.831010 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.943 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: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -600.457855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.457855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.645095 (E_RNA) where: Base-Base interactions energy: -435.468 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.001 local terms energy: -165.176470 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -577.090189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.090189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.538651 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.003 local terms energy: -150.592597 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -49.250 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: 395 Temperature: 1.150000 Total energy: -577.549735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.549735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.870061 (E_RNA) where: Base-Base interactions energy: -415.687 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.002 local terms energy: -162.400168 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -559.145268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.145268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.489846 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -156.131 Base-Backbone interact. energy: 0.971 local terms energy: -151.597293 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -554.701492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.701492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.083500 (E_RNA) where: Base-Base interactions energy: -414.147 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.004 local terms energy: -140.932260 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -538.869198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.869198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.478148 (E_RNA) where: Base-Base interactions energy: -397.236 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.001 local terms energy: -142.241375 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -551.277076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.277076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.577132 (E_RNA) where: Base-Base interactions energy: -421.176 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.002 local terms energy: -130.398731 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -48.171 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: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -600.112507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.112507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.496396 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.014 local terms energy: -167.224374 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -605.118881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.118881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.256678 (E_RNA) where: Base-Base interactions energy: -443.402 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.000 local terms energy: -162.981864 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.138 (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: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -599.143658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.143658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.350448 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.004 local terms energy: -157.503251 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -578.427556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.427556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.610921 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.005 local terms energy: -151.697566 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -48.710 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: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -572.608029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.608029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.282777 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.049 local terms energy: -149.453157 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -574.968613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.968613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240203 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.002 local terms energy: -150.684582 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -560.076694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.076694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.454642 (E_RNA) where: Base-Base interactions energy: -411.093 where: short stacking energy: -155.925 Base-Backbone interact. energy: 1.238 local terms energy: -150.599701 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -47.785 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: 396 Temperature: 1.250000 Total energy: -556.258777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.258777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.752057 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.002 local terms energy: -143.925013 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -47.472 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: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -553.177864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.177864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.325223 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.002 local terms energy: -147.612925 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -540.189235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.189235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.867245 (E_RNA) where: Base-Base interactions energy: -409.977 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.003 local terms energy: -130.887450 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -600.699602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.699602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.882943 (E_RNA) where: Base-Base interactions energy: -438.820 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.149 local terms energy: -161.914470 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -604.781927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.781927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.957546 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.282 local terms energy: -161.606010 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -602.922634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.108215 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.006 local terms energy: -168.825586 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -51.403 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: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -574.689342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.689342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.949284 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.026 local terms energy: -155.381042 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -566.773119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.773119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.967841 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.002 local terms energy: -139.127959 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -571.247987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.247987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.402087 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.002 local terms energy: -148.494716 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -569.677914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.677914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.019521 (E_RNA) where: Base-Base interactions energy: -423.335 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.003 local terms energy: -146.681756 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -50.613 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: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -568.907151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.907151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.003235 (E_RNA) where: Base-Base interactions energy: -415.137 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.005 local terms energy: -153.861602 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -50.999 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -565.791250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.897068 (E_RNA) where: Base-Base interactions energy: -417.268 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.003 local terms energy: -148.626128 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -47.506 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: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -549.264332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.264332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.445427 (E_RNA) where: Base-Base interactions energy: -404.109 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.048 local terms energy: -145.287845 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -50.561 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: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -609.487591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.487591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.852194 (E_RNA) where: Base-Base interactions energy: -444.920 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.001 local terms energy: -164.931264 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -599.776189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.776189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.222426 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.001 local terms energy: -168.207054 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -51.527 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -595.972922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.972922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.306804 (E_RNA) where: Base-Base interactions energy: -435.886 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.283 local terms energy: -160.138334 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -572.844164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.844164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.107554 (E_RNA) where: Base-Base interactions energy: -425.129 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.031 local terms energy: -147.947198 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -47.271 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: 398 Temperature: 1.100000 Total energy: -560.359078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.359078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.895064 (E_RNA) where: Base-Base interactions energy: -408.969 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.016 local terms energy: -151.910957 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -564.001461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.001461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.214819 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -148.294 Base-Backbone interact. energy: -0.000 local terms energy: -162.124656 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -577.533235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.152609 (E_RNA) where: Base-Base interactions energy: -423.415 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.002 local terms energy: -154.735470 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -555.032071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.032071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.353349 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.005 local terms energy: -142.350328 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.177 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: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -551.946114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.946114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.239010 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.003 local terms energy: -132.678879 where: bonds (distance) C4'-P energy: -8.987 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -540.825070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.825070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.569606 (E_RNA) where: Base-Base interactions energy: -399.682 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.058 local terms energy: -142.246847 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -609.347994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.347994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.655464 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.000 local terms energy: -166.159199 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.233 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -597.530103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.530103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.656194 (E_RNA) where: Base-Base interactions energy: -434.714 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.255 local terms energy: -162.687116 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -592.334579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.450088 (E_RNA) where: Base-Base interactions energy: -433.952 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.244 local terms energy: -158.254087 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -580.136615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.136615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.403937 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.448 local terms energy: -147.093848 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.956 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: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -553.686232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.686232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.936832 (E_RNA) where: Base-Base interactions energy: -414.683 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.130 local terms energy: -139.123867 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -571.684566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.684566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.201532 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.002 local terms energy: -155.726141 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -552.417678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.417678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.938910 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.212 local terms energy: -143.178774 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -46.195 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: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -550.206863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.206863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.375290 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -150.622 Base-Backbone interact. energy: -0.041 local terms energy: -142.113358 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -539.011408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.011408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.526346 (E_RNA) where: Base-Base interactions energy: -402.911 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.004 local terms energy: -136.611368 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -47.704 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: 399 Temperature: 1.350000 Total energy: -540.331002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.331002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.096481 (E_RNA) where: Base-Base interactions energy: -400.255 where: short stacking energy: -146.514 Base-Backbone interact. energy: -0.002 local terms energy: -140.840140 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -600.148544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.148544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.431674 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.007 local terms energy: -161.362093 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -607.099126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.099126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.188423 (E_RNA) where: Base-Base interactions energy: -443.775 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.000 local terms energy: -163.413554 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -51.094 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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -597.255149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.255149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419658 (E_RNA) where: Base-Base interactions energy: -440.062 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.001 local terms energy: -157.357025 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.336 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -583.826579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.826579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.915595 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.239 local terms energy: -156.437055 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.089 (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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -587.321747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.321747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.750336 (E_RNA) where: Base-Base interactions energy: -426.023 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.576 local terms energy: -161.920927 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -555.342432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.342432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.613852 (E_RNA) where: Base-Base interactions energy: -415.158 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.005 local terms energy: -140.450463 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -565.360934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.360934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.561718 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.004 local terms energy: -145.935182 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -563.298002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.298002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.055169 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.005 local terms energy: -145.247362 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -49.149 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -543.665989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.665989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.812223 (E_RNA) where: Base-Base interactions energy: -407.214 where: short stacking energy: -149.951 Base-Backbone interact. energy: 0.548 local terms energy: -137.146030 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -46.913 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: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -541.599826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.599826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.002516 (E_RNA) where: Base-Base interactions energy: -398.121 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.002 local terms energy: -143.879619 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -49.372 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: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -595.651428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.651428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.305337 (E_RNA) where: Base-Base interactions energy: -432.418 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.044 local terms energy: -163.843704 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -49.940 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: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -602.793043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.793043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.004107 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.240 local terms energy: -167.619933 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -592.691231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896829 (E_RNA) where: Base-Base interactions energy: -434.180 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.001 local terms energy: -160.013326 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -591.375409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618618 (E_RNA) where: Base-Base interactions energy: -438.241 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.001 local terms energy: -155.802560 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -581.521889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.521889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.623565 (E_RNA) where: Base-Base interactions energy: -427.062 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.001 local terms energy: -154.646842 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -573.723322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.723322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.899896 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.037 local terms energy: -146.526507 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -559.858645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.858645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.049624 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.003 local terms energy: -149.714075 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -547.951080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.951080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.336678 (E_RNA) where: Base-Base interactions energy: -411.937 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.002 local terms energy: -136.874846 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -565.073201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.073201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.353626 (E_RNA) where: Base-Base interactions energy: -414.385 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.043 local terms energy: -150.925969 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -538.121970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.121970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.454211 (E_RNA) where: Base-Base interactions energy: -406.459 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.027 local terms energy: -131.968629 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -610.349798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.349798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.468673 (E_RNA) where: Base-Base interactions energy: -443.878 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.000 local terms energy: -166.590809 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -587.948993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.948993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.200411 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.026 local terms energy: -158.166169 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -50.174 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: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -589.569749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.569749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.795085 (E_RNA) where: Base-Base interactions energy: -429.532 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.000 local terms energy: -160.351889 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -579.746788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.746788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.049732 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.001 local terms energy: -162.846951 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -584.121025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.121025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434925 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.002 local terms energy: -155.693682 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -52.704 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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -571.604177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.604177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.054394 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.002 local terms energy: -153.986494 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -560.004618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.300903 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.012 local terms energy: -141.989197 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.624 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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -548.848369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.848369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.399069 (E_RNA) where: Base-Base interactions energy: -395.746 where: short stacking energy: -147.530 Base-Backbone interact. energy: -0.003 local terms energy: -153.650477 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -551.702200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.702200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.187566 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.005 local terms energy: -143.905716 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -535.376221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.376221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.914610 (E_RNA) where: Base-Base interactions energy: -406.563 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.002 local terms energy: -129.944870 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -611.123881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.123881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.359978 (E_RNA) where: Base-Base interactions energy: -450.717 where: short stacking energy: -175.261 Base-Backbone interact. energy: -0.002 local terms energy: -160.882715 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -592.792966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.792966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.886193 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.059 local terms energy: -154.216516 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.809 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: 403 Temperature: 1.000000 Total energy: -585.906591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.906591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097184 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.208 local terms energy: -160.619438 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.445 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: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -587.258626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.258626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710686 (E_RNA) where: Base-Base interactions energy: -422.126 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.006 local terms energy: -165.578633 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -581.209420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.209420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.566181 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.001 local terms energy: -159.726696 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -567.912309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.912309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.213494 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.004 local terms energy: -142.686745 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -567.162794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.162794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.635827 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -161.691 Base-Backbone interact. energy: 0.083 local terms energy: -148.096850 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -563.682617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.682617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.081925 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.002 local terms energy: -147.251904 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -552.998206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.998206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.629527 (E_RNA) where: Base-Base interactions energy: -408.021 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.042 local terms energy: -145.566778 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -48.952 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: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -532.530617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.530617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.346196 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.003 local terms energy: -128.442049 where: bonds (distance) C4'-P energy: -8.142 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -598.150479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223366 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.001 local terms energy: -167.661908 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -608.347284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.347284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.687044 (E_RNA) where: Base-Base interactions energy: -445.145 where: short stacking energy: -175.437 Base-Backbone interact. energy: -0.001 local terms energy: -163.540753 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -604.768692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.768692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.885391 (E_RNA) where: Base-Base interactions energy: -441.818 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.002 local terms energy: -163.065965 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -53.275 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -578.467782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.902596 (E_RNA) where: Base-Base interactions energy: -421.095 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.047 local terms energy: -157.759860 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -570.284202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.284202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.493318 (E_RNA) where: Base-Base interactions energy: -411.228 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.010 local terms energy: -159.255363 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -47.616 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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -570.968064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.968064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.291602 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.001 local terms energy: -149.725359 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.304 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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -565.347682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.347682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.618445 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -162.347 Base-Backbone interact. energy: 1.946 local terms energy: -145.336777 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -559.010968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.010968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.617690 (E_RNA) where: Base-Base interactions energy: -413.916 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.003 local terms energy: -145.699114 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -551.893342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.893342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.442275 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.301 local terms energy: -142.078033 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -541.370227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.370227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.793130 (E_RNA) where: Base-Base interactions energy: -398.377 where: short stacking energy: -148.647 Base-Backbone interact. energy: -0.049 local terms energy: -143.367191 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -596.790492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.790492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854216 (E_RNA) where: Base-Base interactions energy: -443.470 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.002 local terms energy: -159.868008 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -603.885579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.885579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.072608 (E_RNA) where: Base-Base interactions energy: -439.407 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.015 local terms energy: -164.651108 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -599.170350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.170350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.214939 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.000 local terms energy: -160.013418 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -579.184530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.184530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.709970 (E_RNA) where: Base-Base interactions energy: -424.584 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.000 local terms energy: -155.125372 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.087 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: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -581.162194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.162194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.521804 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.046 local terms energy: -146.525366 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -585.403716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.403716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.601274 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.003 local terms energy: -161.917846 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -569.394197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.394197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710430 (E_RNA) where: Base-Base interactions energy: -428.346 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.009 local terms energy: -141.496377 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -564.021068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.021068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.278053 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.003 local terms energy: -142.706098 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -545.197148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.197148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.406176 (E_RNA) where: Base-Base interactions energy: -410.124 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.005 local terms energy: -135.277371 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -541.684759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.684759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.918654 (E_RNA) where: Base-Base interactions energy: -402.285 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.005 local terms energy: -139.628848 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -611.368262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.368262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.533602 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.000 local terms energy: -169.374851 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -589.401873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.401873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.588513 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.279 local terms energy: -155.961404 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -591.236551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.456709 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.000 local terms energy: -159.427500 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -589.075799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.075799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.105322 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.123 local terms energy: -155.131603 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -577.597622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.597622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.974615 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.018 local terms energy: -154.962531 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -582.092384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.092384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206915 (E_RNA) where: Base-Base interactions energy: -425.422 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.020 local terms energy: -156.764970 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -571.045082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.045082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236663 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.045 local terms energy: -148.661947 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -562.194985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.194985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.425217 (E_RNA) where: Base-Base interactions energy: -419.779 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.020 local terms energy: -142.626008 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -50.310 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -547.456976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.456976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.074964 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.015 local terms energy: -141.752835 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -47.618 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: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -558.064230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.064230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.565617 (E_RNA) where: Base-Base interactions energy: -407.836 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.001 local terms energy: -150.747082 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -609.885195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.885195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.943807 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.000 local terms energy: -166.217496 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -594.353265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.353265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.619180 (E_RNA) where: Base-Base interactions energy: -426.912 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.001 local terms energy: -167.705776 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -597.307508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.307508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.607807 (E_RNA) where: Base-Base interactions energy: -425.594 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.001 local terms energy: -172.287798 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -577.624686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.624686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.167745 (E_RNA) where: Base-Base interactions energy: -424.243 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.001 local terms energy: -156.158024 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -586.404806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.404806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633019 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.001 local terms energy: -156.855603 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -577.631433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.631433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.920005 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.001 local terms energy: -161.966300 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -566.977319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.977319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.363570 (E_RNA) where: Base-Base interactions energy: -415.039 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.004 local terms energy: -152.319817 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -556.892469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.892469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.012673 (E_RNA) where: Base-Base interactions energy: -414.561 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.003 local terms energy: -142.448117 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -48.774 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -536.431522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.431522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.644655 (E_RNA) where: Base-Base interactions energy: -395.285 where: short stacking energy: -146.017 Base-Backbone interact. energy: -0.003 local terms energy: -141.357052 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -540.189570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.189570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.460560 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.009 local terms energy: -143.515131 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -605.769280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.769280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.896617 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.003 local terms energy: -166.464307 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -595.436371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.561248 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.003 local terms energy: -165.813238 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -596.955326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.955326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.014516 (E_RNA) where: Base-Base interactions energy: -433.905 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.001 local terms energy: -163.108189 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -585.532115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.532115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.974291 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.224 local terms energy: -155.083423 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -592.047585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.047585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.374214 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.000 local terms energy: -157.089989 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -570.148566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.575137 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.000 local terms energy: -150.441221 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -49.736 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: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -565.110740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.110740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.454928 (E_RNA) where: Base-Base interactions energy: -416.629 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.001 local terms energy: -148.825236 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.103 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: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -569.826063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.826063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.922193 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.575 local terms energy: -148.477963 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.830 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: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -545.650270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.650270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.805241 (E_RNA) where: Base-Base interactions energy: -398.192 where: short stacking energy: -147.409 Base-Backbone interact. energy: 0.115 local terms energy: -147.728001 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -534.732052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.732052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.376973 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.291 local terms energy: -124.062793 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -602.754474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.754474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.168851 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.001 local terms energy: -161.714302 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -600.212787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.212787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392185 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.001 local terms energy: -167.565092 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -52.492 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: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -593.606645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.606645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.963651 (E_RNA) where: Base-Base interactions energy: -433.803 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.005 local terms energy: -160.190070 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -591.570462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.570462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.692510 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.003 local terms energy: -166.262057 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -580.127569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.127569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404965 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.011 local terms energy: -151.950227 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -51.393 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: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -564.000678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.000678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.671721 (E_RNA) where: Base-Base interactions energy: -410.193 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.000 local terms energy: -154.478886 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -562.598235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.598235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.123525 (E_RNA) where: Base-Base interactions energy: -414.446 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.292 local terms energy: -148.385222 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -568.470807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.470807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.760633 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.189 local terms energy: -140.688219 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -557.062684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.062684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.513181 (E_RNA) where: Base-Base interactions energy: -413.153 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.402 local terms energy: -143.958315 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -535.053449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.053449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.500336 (E_RNA) where: Base-Base interactions energy: -404.164 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.025 local terms energy: -131.311316 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -46.733 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: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -613.452362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.452362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.633902 (E_RNA) where: Base-Base interactions energy: -445.228 where: short stacking energy: -171.617 Base-Backbone interact. energy: 0.699 local terms energy: -169.105243 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.675 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: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -593.856521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.856521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010725 (E_RNA) where: Base-Base interactions energy: -432.317 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.002 local terms energy: -161.962203 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -605.905102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.905102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.004830 (E_RNA) where: Base-Base interactions energy: -438.372 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.000 local terms energy: -167.632182 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -49.933 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: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -576.328766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.328766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.847236 (E_RNA) where: Base-Base interactions energy: -421.988 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.413 local terms energy: -154.445701 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -51.190 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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -567.366766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.366766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.732309 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.001 local terms energy: -152.454906 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -568.003104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.003104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418837 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.000 local terms energy: -147.689440 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -50.773 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: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -566.417227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.417227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498710 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.000 local terms energy: -149.566428 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -569.107642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.107642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.449445 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.001 local terms energy: -153.592252 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.413 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: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -548.359743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.359743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.799001 (E_RNA) where: Base-Base interactions energy: -398.975 where: short stacking energy: -151.484 Base-Backbone interact. energy: 0.712 local terms energy: -150.536143 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -49.458 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: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -537.211896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.211896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.503833 (E_RNA) where: Base-Base interactions energy: -413.104 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.026 local terms energy: -124.373763 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -48.209 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: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -610.638223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.638223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.987921 (E_RNA) where: Base-Base interactions energy: -436.513 where: short stacking energy: -173.865 Base-Backbone interact. energy: -0.078 local terms energy: -174.396722 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -51.597 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: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -600.305325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.305325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.667520 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.001 local terms energy: -161.337149 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -595.230951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.695851 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.004 local terms energy: -166.689701 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -578.699548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.699548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.224144 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.006 local terms energy: -150.386728 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -573.602707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.215919 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.003 local terms energy: -146.365076 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -50.602 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: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -567.120392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.734785 (E_RNA) where: Base-Base interactions energy: -418.188 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.001 local terms energy: -149.545704 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -47.437 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: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -566.322061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.322061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905643 (E_RNA) where: Base-Base interactions energy: -423.659 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.016 local terms energy: -143.230832 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -572.652924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.732965 (E_RNA) where: Base-Base interactions energy: -426.900 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.004 local terms energy: -145.828163 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -551.040007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.040007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.322477 (E_RNA) where: Base-Base interactions energy: -407.355 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.113 local terms energy: -143.854377 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -544.889117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.889117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.472332 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.334 local terms energy: -143.530976 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.111 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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -604.506934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.506934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.754612 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.001 local terms energy: -164.388627 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -616.834977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.834977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.124840 (E_RNA) where: Base-Base interactions energy: -447.994 where: short stacking energy: -174.692 Base-Backbone interact. energy: -0.000 local terms energy: -169.130437 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -593.300968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.300968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.532827 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.001 local terms energy: -159.051700 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -588.048483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.048483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.263145 (E_RNA) where: Base-Base interactions energy: -430.395 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.018 local terms energy: -157.849247 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -581.621731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.621731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.954980 (E_RNA) where: Base-Base interactions energy: -430.130 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.279 local terms energy: -151.545592 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -563.358680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.358680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.770076 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.631 local terms energy: -150.408666 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.672 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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -561.532590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.532590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.700583 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.003 local terms energy: -141.569110 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -560.158882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.158882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.456339 (E_RNA) where: Base-Base interactions energy: -406.364 where: short stacking energy: -151.506 Base-Backbone interact. energy: -0.001 local terms energy: -154.091381 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -49.197 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: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -557.809577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.809577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.023249 (E_RNA) where: Base-Base interactions energy: -415.174 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.138 local terms energy: -142.711842 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -523.565935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.565935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.957459 (E_RNA) where: Base-Base interactions energy: -377.907 where: short stacking energy: -143.531 Base-Backbone interact. energy: -0.015 local terms energy: -146.835026 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -605.191638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.191638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.548884 (E_RNA) where: Base-Base interactions energy: -447.038 where: short stacking energy: -174.625 Base-Backbone interact. energy: -0.001 local terms energy: -158.509730 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.444 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -601.458569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.458569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.647247 (E_RNA) where: Base-Base interactions energy: -438.105 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.149 local terms energy: -163.639898 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -594.464792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.619971 (E_RNA) where: Base-Base interactions energy: -431.603 where: short stacking energy: -165.102 Base-Backbone interact. energy: 0.874 local terms energy: -163.891287 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -582.149113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.149113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.322113 (E_RNA) where: Base-Base interactions energy: -424.893 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.001 local terms energy: -157.428307 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -573.147009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.147009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.500080 (E_RNA) where: Base-Base interactions energy: -417.661 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.001 local terms energy: -155.838692 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -577.709914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.709914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.058736 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.001 local terms energy: -153.287220 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -563.500089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.500089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.920068 (E_RNA) where: Base-Base interactions energy: -409.056 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.006 local terms energy: -154.857487 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -558.500295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.500295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.777684 (E_RNA) where: Base-Base interactions energy: -417.935 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.001 local terms energy: -140.841900 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -570.797146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.797146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877775 (E_RNA) where: Base-Base interactions energy: -411.788 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.003 local terms energy: -159.086736 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.322 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -554.631680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.631680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.053867 (E_RNA) where: Base-Base interactions energy: -409.263 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.008 local terms energy: -146.221663 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -603.269907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.269907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.428230 (E_RNA) where: Base-Base interactions energy: -434.180 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.001 local terms energy: -169.247386 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -594.598386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.598386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832089 (E_RNA) where: Base-Base interactions energy: -432.823 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.259 local terms energy: -161.750913 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -598.413086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586624 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.001 local terms energy: -167.095878 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -49.351 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -586.360005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.360005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.478946 (E_RNA) where: Base-Base interactions energy: -427.702 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.240 local terms energy: -158.536126 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -585.471781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.471781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.889494 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.003 local terms energy: -157.971343 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -51.779 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: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -577.717637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.717637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832863 (E_RNA) where: Base-Base interactions energy: -436.601 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.051 local terms energy: -141.180578 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -570.790343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.790343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.935743 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.001 local terms energy: -154.929039 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -47.323 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: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -560.624087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.624087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.035355 (E_RNA) where: Base-Base interactions energy: -410.582 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.000 local terms energy: -150.453238 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -555.140995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.140995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.191953 (E_RNA) where: Base-Base interactions energy: -412.670 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.002 local terms energy: -142.520441 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -557.816785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.816785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.038219 (E_RNA) where: Base-Base interactions energy: -408.529 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.043 local terms energy: -149.466212 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -605.422089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.422089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.630571 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.003 local terms energy: -168.435032 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -50.855 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: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -596.511956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.511956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.134129 (E_RNA) where: Base-Base interactions energy: -435.172 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.001 local terms energy: -161.961703 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -586.000051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.000051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.328690 (E_RNA) where: Base-Base interactions energy: -423.811 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.281 local terms energy: -162.235816 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -590.053123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.053123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.386735 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.001 local terms energy: -158.701566 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -593.985171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.985171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.283522 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.001 local terms energy: -164.363991 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -575.023875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.023875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.084987 (E_RNA) where: Base-Base interactions energy: -427.170 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.000 local terms energy: -147.915006 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -51.381 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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -562.747159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.279534 (E_RNA) where: Base-Base interactions energy: -416.639 where: short stacking energy: -158.666 Base-Backbone interact. energy: 1.189 local terms energy: -147.830061 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -46.982 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: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -561.294436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.294436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.671074 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.009 local terms energy: -148.043805 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -48.335 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: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -547.978679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.978679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.170706 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.052 local terms energy: -143.166655 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -46.392 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: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -546.696080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.696080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.081677 (E_RNA) where: Base-Base interactions energy: -410.143 where: short stacking energy: -156.783 Base-Backbone interact. energy: -1.151 local terms energy: -135.787231 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -615.610735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.610735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.880829 (E_RNA) where: Base-Base interactions energy: -445.662 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.280 local terms energy: -170.120764 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -597.213698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.213698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.736981 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.003 local terms energy: -165.284488 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -51.665 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: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -590.902431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.902431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110213 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.001 local terms energy: -160.545615 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.355 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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -577.588128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.588128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654508 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.639 local terms energy: -150.722455 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -578.259632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.613939 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.000 local terms energy: -151.883025 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -48.646 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: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -589.086021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.086021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.190176 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.002 local terms energy: -160.790471 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -563.604692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.604692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054282 (E_RNA) where: Base-Base interactions energy: -420.153 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.002 local terms energy: -143.898523 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -46.075 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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -557.933978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.933978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.205346 (E_RNA) where: Base-Base interactions energy: -411.568 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.010 local terms energy: -146.627164 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -554.213920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.213920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.310751 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.001 local terms energy: -141.311454 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -46.970 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: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -532.523884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.523884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.965295 (E_RNA) where: Base-Base interactions energy: -400.834 where: short stacking energy: -143.073 Base-Backbone interact. energy: -0.002 local terms energy: -132.128894 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -606.728728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.728728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.867545 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.001 local terms energy: -169.723604 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -52.797 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: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -600.887354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.887354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.017976 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.008 local terms energy: -163.150313 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -49.915 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: 417 Temperature: 1.000000 Total energy: -583.132677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.132677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.429352 (E_RNA) where: Base-Base interactions energy: -422.963 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.006 local terms energy: -160.459733 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -579.908349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.609932 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.001 local terms energy: -154.038361 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -583.187199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.187199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.413083 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.004 local terms energy: -147.658018 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.069 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: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -565.725618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.725618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.032645 (E_RNA) where: Base-Base interactions energy: -418.499 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.005 local terms energy: -147.528612 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -47.259 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: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -569.528444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.528444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.130693 (E_RNA) where: Base-Base interactions energy: -423.160 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.239 local terms energy: -146.732379 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -562.254971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.254971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.323380 (E_RNA) where: Base-Base interactions energy: -416.912 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.000 local terms energy: -145.410890 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -46.428 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: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -547.291819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.291819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.732605 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.280 local terms energy: -139.054311 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -532.914541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.914541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.522740 (E_RNA) where: Base-Base interactions energy: -394.114 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.003 local terms energy: -139.404971 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -45.389 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: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -604.228656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.228656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.387684 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.001 local terms energy: -164.939869 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -595.493445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.493445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.810746 (E_RNA) where: Base-Base interactions energy: -437.023 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.001 local terms energy: -158.786779 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -48.630 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: 418 Temperature: 1.000000 Total energy: -592.584489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.584489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.738817 (E_RNA) where: Base-Base interactions energy: -436.752 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.239 local terms energy: -155.747916 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -573.677030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.677030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.765730 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.282 local terms energy: -150.823012 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -574.522691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.522691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666833 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.016 local terms energy: -149.765112 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -46.711 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: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -564.619499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.619499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.897809 (E_RNA) where: Base-Base interactions energy: -418.635 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.014 local terms energy: -146.249397 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -566.503501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.718889 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.001 local terms energy: -149.892604 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -48.834 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -572.991061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.991061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.119498 (E_RNA) where: Base-Base interactions energy: -427.400 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.167 local terms energy: -146.552971 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -561.337269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.337269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.480528 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -157.823 Base-Backbone interact. energy: 1.727 local terms energy: -151.412904 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -46.357 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: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -533.273183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.273183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.556616 (E_RNA) where: Base-Base interactions energy: -399.871 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.006 local terms energy: -133.679885 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -44.792 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: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -606.789921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.789921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.789921 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.003 local terms energy: -168.375184 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -53.293 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -596.543728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.543728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.621866 (E_RNA) where: Base-Base interactions energy: -439.766 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.004 local terms energy: -157.673156 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -598.321602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.321602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.463730 (E_RNA) where: Base-Base interactions energy: -440.003 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.001 local terms energy: -158.459768 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -49.153 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -581.661762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.661762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.966739 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -170.830 Base-Backbone interact. energy: 0.414 local terms energy: -144.838199 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -575.389576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.389576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.805703 (E_RNA) where: Base-Base interactions energy: -423.697 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.003 local terms energy: -152.105466 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -47.462 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: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -567.657122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.657122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.815169 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.017 local terms energy: -136.723833 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -47.882 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: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -564.554094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.554094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.971685 (E_RNA) where: Base-Base interactions energy: -404.932 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.000 local terms energy: -160.039122 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -49.652 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: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -558.097568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.097568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.546186 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.001 local terms energy: -136.694454 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -551.708766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.708766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.147427 (E_RNA) where: Base-Base interactions energy: -414.113 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.002 local terms energy: -138.162872 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -533.501313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.501313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.013508 (E_RNA) where: Base-Base interactions energy: -395.862 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.001 local terms energy: -138.245831 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -607.830349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.830349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.210990 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.002 local terms energy: -165.790789 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -595.982858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.982858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.148082 (E_RNA) where: Base-Base interactions energy: -444.453 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.001 local terms energy: -152.019211 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -580.731485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.731485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777550 (E_RNA) where: Base-Base interactions energy: -439.801 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.009 local terms energy: -140.967010 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -582.700511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.700511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.962104 (E_RNA) where: Base-Base interactions energy: -428.845 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.002 local terms energy: -154.114743 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -51.362 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: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -581.574538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.574538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.979690 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.001 local terms energy: -153.583098 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -550.023576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.023576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.462627 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -145.377 Base-Backbone interact. energy: -0.415 local terms energy: -151.630741 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.359 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: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -577.848185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.848185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.919202 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.002 local terms energy: -151.531398 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -559.812415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.812415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.208806 (E_RNA) where: Base-Base interactions energy: -413.581 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.043 local terms energy: -146.584765 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -531.765381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.765381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.006240 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.074 local terms energy: -130.343305 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -538.092051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.092051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.373937 (E_RNA) where: Base-Base interactions energy: -396.163 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.591 local terms energy: -141.619603 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -611.493351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.493351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.884186 (E_RNA) where: Base-Base interactions energy: -445.397 where: short stacking energy: -173.452 Base-Backbone interact. energy: -0.008 local terms energy: -166.479616 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -592.735421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.735421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.801720 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.122 local terms energy: -159.398220 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -592.300498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.300498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.695699 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.301 local terms energy: -160.528928 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -588.864515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.093967 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.006 local terms energy: -163.338288 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -581.633989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.633989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056630 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.051 local terms energy: -160.699531 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -580.537972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.537972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968526 (E_RNA) where: Base-Base interactions energy: -427.680 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.000 local terms energy: -153.288452 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -558.580132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.580132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.376174 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.002 local terms energy: -138.518244 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -49.010 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -540.533990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.533990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.886620 (E_RNA) where: Base-Base interactions energy: -415.178 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.291 local terms energy: -125.417701 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -552.182599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.182599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.631475 (E_RNA) where: Base-Base interactions energy: -417.705 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.001 local terms energy: -134.925955 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -543.245976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.245976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.714859 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.281 local terms energy: -121.989808 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -610.594986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.594986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.684376 (E_RNA) where: Base-Base interactions energy: -443.829 where: short stacking energy: -173.979 Base-Backbone interact. energy: -0.001 local terms energy: -168.776071 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -599.412640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.412640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.724492 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.001 local terms energy: -165.846214 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -589.609217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.609217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.992201 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.003 local terms energy: -159.716797 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -589.192358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.192358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.300756 (E_RNA) where: Base-Base interactions energy: -431.314 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.242 local terms energy: -157.744705 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -577.293866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.293866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.535425 (E_RNA) where: Base-Base interactions energy: -423.349 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.003 local terms energy: -154.183632 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -574.616348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.616348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.193365 (E_RNA) where: Base-Base interactions energy: -425.324 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.002 local terms energy: -149.866915 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -49.440 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: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -560.182587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.182587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.650699 (E_RNA) where: Base-Base interactions energy: -418.591 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.008 local terms energy: -142.052290 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -534.839074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.839074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.364109 (E_RNA) where: Base-Base interactions energy: -406.668 where: short stacking energy: -151.314 Base-Backbone interact. energy: -0.003 local terms energy: -128.692688 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -556.511669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.511669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.929859 (E_RNA) where: Base-Base interactions energy: -413.586 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.000 local terms energy: -143.343177 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -47.640 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: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -543.774157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.774157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.926430 (E_RNA) where: Base-Base interactions energy: -406.858 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.005 local terms energy: -137.063963 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -49.799 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -614.359600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.359600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.602208 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -170.536 Base-Backbone interact. energy: -0.001 local terms energy: -174.128487 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -605.519854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.519854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.619484 (E_RNA) where: Base-Base interactions energy: -443.111 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.002 local terms energy: -162.506338 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -590.515215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.515215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.597582 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.003 local terms energy: -153.462274 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -47.546 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: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -585.007103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.007103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156374 (E_RNA) where: Base-Base interactions energy: -425.562 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.002 local terms energy: -159.592483 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -578.452170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.682185 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.004 local terms energy: -156.263343 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -51.576 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: 423 Temperature: 1.150000 Total energy: -563.979435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.979435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.482296 (E_RNA) where: Base-Base interactions energy: -422.389 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.018 local terms energy: -142.275828 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -561.159494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.159494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.854645 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.042 local terms energy: -148.410226 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.367 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: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -553.746604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.746604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.489139 (E_RNA) where: Base-Base interactions energy: -402.205 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.001 local terms energy: -152.283711 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -536.212732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.212732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.631983 (E_RNA) where: Base-Base interactions energy: -403.519 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.003 local terms energy: -140.778080 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -546.989165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.648515 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.003 local terms energy: -136.501663 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -612.134478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.134478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.411368 (E_RNA) where: Base-Base interactions energy: -442.630 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.000 local terms energy: -169.780677 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -601.427051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.427051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.732915 (E_RNA) where: Base-Base interactions energy: -435.812 where: short stacking energy: -168.744 Base-Backbone interact. energy: 0.774 local terms energy: -166.694856 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -51.343 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: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -605.209172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.209172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.410829 (E_RNA) where: Base-Base interactions energy: -449.231 where: short stacking energy: -174.925 Base-Backbone interact. energy: -0.001 local terms energy: -156.655868 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.202 (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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -580.632485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.632485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.128114 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.003 local terms energy: -152.847884 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -49.745 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -585.507675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.507675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.732767 (E_RNA) where: Base-Base interactions energy: -428.154 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.294 local terms energy: -157.285428 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -49.630 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: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -579.354585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.551371 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.043 local terms energy: -158.050396 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -567.699862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.699862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.488360 (E_RNA) where: Base-Base interactions energy: -412.947 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.002 local terms energy: -155.539028 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.508 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: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -562.780748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.780748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.960019 (E_RNA) where: Base-Base interactions energy: -421.702 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.211 local terms energy: -141.047091 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -556.602936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.602936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.893556 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.001 local terms energy: -138.671167 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -553.393232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.393232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.459352 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.027 local terms energy: -141.096921 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.754 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -606.724156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.724156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.012189 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.001 local terms energy: -172.633194 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -607.168799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.168799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.434316 (E_RNA) where: Base-Base interactions energy: -438.589 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.413 local terms energy: -169.218238 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -588.989492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.989492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.127020 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.017 local terms energy: -159.804983 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -581.896330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.739490 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.012 local terms energy: -166.366954 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -578.735862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.735862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.899998 (E_RNA) where: Base-Base interactions energy: -429.270 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.003 local terms energy: -149.626690 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -573.336066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.481523 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.615 local terms energy: -149.244677 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -47.973 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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -571.856230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.194849 (E_RNA) where: Base-Base interactions energy: -413.191 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.290 local terms energy: -158.713522 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -52.067 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: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -560.707782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.370989 (E_RNA) where: Base-Base interactions energy: -408.282 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.005 local terms energy: -153.084003 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -554.476938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.476938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.804674 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.214 local terms energy: -154.095408 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -555.701286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.701286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.008023 (E_RNA) where: Base-Base interactions energy: -406.257 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.034 local terms energy: -150.210527 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -613.896451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.896451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.969766 (E_RNA) where: Base-Base interactions energy: -444.329 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.001 local terms energy: -169.900510 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -603.786417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.786417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.135321 (E_RNA) where: Base-Base interactions energy: -431.876 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.001 local terms energy: -172.257654 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -51.109 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: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -592.938237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.938237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.047097 (E_RNA) where: Base-Base interactions energy: -435.154 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.013 local terms energy: -158.168071 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -593.705437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.705437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181701 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.325 local terms energy: -171.209517 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -574.784413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.784413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.948232 (E_RNA) where: Base-Base interactions energy: -427.177 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.002 local terms energy: -147.769555 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -568.409849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.686158 (E_RNA) where: Base-Base interactions energy: -417.471 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.001 local terms energy: -151.213848 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -566.380485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.380485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.572907 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.004 local terms energy: -144.910325 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -558.118601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.118601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.644482 (E_RNA) where: Base-Base interactions energy: -417.203 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.004 local terms energy: -141.437437 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -48.587 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: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -564.388418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.388418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.758342 (E_RNA) where: Base-Base interactions energy: -408.206 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.280 local terms energy: -156.271783 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -556.501521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.501521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.707078 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.001 local terms energy: -143.659602 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -48.939 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: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -612.415979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.415979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.713578 (E_RNA) where: Base-Base interactions energy: -439.667 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.000 local terms energy: -173.046635 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -52.664 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: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -596.076103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.076103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.197780 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.290 local terms energy: -160.695913 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -599.536038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.536038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.679011 (E_RNA) where: Base-Base interactions energy: -445.076 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.001 local terms energy: -154.602176 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -50.412 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -580.021718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.021718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.627443 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.158 local terms energy: -156.129304 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -47.709 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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -580.695589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.695589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.269716 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.002 local terms energy: -165.311201 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -561.331078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.331078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.728663 (E_RNA) where: Base-Base interactions energy: -414.666 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.004 local terms energy: -147.058598 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -571.287138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.287138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.674496 (E_RNA) where: Base-Base interactions energy: -414.677 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.004 local terms energy: -156.993148 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.705 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: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -567.451574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.451574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.746321 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.000 local terms energy: -148.544676 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -551.147858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.147858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.225771 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.297 local terms energy: -136.557949 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -540.451105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.451105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.989181 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.409 local terms energy: -143.997443 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -596.944729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.944729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.420850 (E_RNA) where: Base-Base interactions energy: -435.371 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.609 local terms energy: -163.800032 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -604.638955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.638955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.644199 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.122 local terms energy: -164.215582 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -590.805393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.805393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993323 (E_RNA) where: Base-Base interactions energy: -433.160 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.002 local terms energy: -157.831425 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -585.072341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.072341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.427365 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.001 local terms energy: -154.036205 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -51.307 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: 428 Temperature: 1.100000 Total energy: -576.119590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.119590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.193415 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.002 local terms energy: -149.005881 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -566.818401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.818401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.016141 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.174 local terms energy: -145.186724 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -570.480289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.480289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.870646 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.020 local terms energy: -144.889247 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -47.433 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: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -571.945557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.945557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.209066 (E_RNA) where: Base-Base interactions energy: -418.139 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.002 local terms energy: -154.068384 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -50.133 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: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -564.005222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.005222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.723389 (E_RNA) where: Base-Base interactions energy: -417.063 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.039 local terms energy: -148.772759 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -545.542553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.542553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.941997 (E_RNA) where: Base-Base interactions energy: -408.208 where: short stacking energy: -151.326 Base-Backbone interact. energy: -0.159 local terms energy: -137.574665 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -48.092 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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -594.951967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.951967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005925 (E_RNA) where: Base-Base interactions energy: -446.979 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.869 local terms energy: -149.921304 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.763 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -591.527734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.527734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.872589 (E_RNA) where: Base-Base interactions energy: -429.100 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.004 local terms energy: -162.768033 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -594.947163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.947163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.040489 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.001 local terms energy: -158.184894 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -590.429996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.429996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.854830 (E_RNA) where: Base-Base interactions energy: -432.869 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.001 local terms energy: -157.985506 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -50.974 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: 429 Temperature: 1.100000 Total energy: -576.568872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.075261 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.014 local terms energy: -153.913160 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -566.362054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.362054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.819344 (E_RNA) where: Base-Base interactions energy: -418.203 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.003 local terms energy: -148.613812 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -47.677 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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -566.767409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.767409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943513 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.003 local terms energy: -145.813497 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -558.523862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.523862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.674171 (E_RNA) where: Base-Base interactions energy: -412.196 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.243 local terms energy: -146.234394 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -47.542 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: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -550.038303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.038303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.427603 (E_RNA) where: Base-Base interactions energy: -401.172 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.003 local terms energy: -149.253201 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -532.713598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.713598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.716854 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.244 local terms energy: -131.511973 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -604.167136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.167136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.569799 (E_RNA) where: Base-Base interactions energy: -442.973 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.001 local terms energy: -161.595917 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -589.392573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.392573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.588365 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.015 local terms energy: -157.227331 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.833 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: 430 Temperature: 1.000000 Total energy: -592.916858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.916858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.041218 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.479 local terms energy: -161.359497 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -587.637749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.637749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.874858 (E_RNA) where: Base-Base interactions energy: -437.916 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.002 local terms energy: -149.956009 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -574.611812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.742826 (E_RNA) where: Base-Base interactions energy: -423.036 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.001 local terms energy: -151.706112 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.135 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: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -575.150089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.150089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323595 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -159.531 Base-Backbone interact. energy: 0.604 local terms energy: -153.561510 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -51.223 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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -561.656885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.656885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.813920 (E_RNA) where: Base-Base interactions energy: -410.272 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.004 local terms energy: -152.191958 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -560.419327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.419327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.679783 (E_RNA) where: Base-Base interactions energy: -415.335 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.588 local terms energy: -144.756883 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.109 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: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -547.310549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.310549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543574 (E_RNA) where: Base-Base interactions energy: -409.675 where: short stacking energy: -152.654 Base-Backbone interact. energy: -0.001 local terms energy: -137.935408 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -539.323592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.323592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628175 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.021 local terms energy: -127.031329 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -601.368898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.368898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.777247 (E_RNA) where: Base-Base interactions energy: -439.284 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.005 local terms energy: -162.488808 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -594.996426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.996426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.103235 (E_RNA) where: Base-Base interactions energy: -441.910 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.001 local terms energy: -153.192621 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.215 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -594.758377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.758377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.853626 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.318 local terms energy: -159.326385 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -51.447 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: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -582.836916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.836916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.082156 (E_RNA) where: Base-Base interactions energy: -423.798 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.369 local terms energy: -158.914664 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -48.623 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: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -576.036182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.187626 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.124 local terms energy: -145.591979 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -563.738821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.738821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.186983 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.002 local terms energy: -146.388834 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -565.132125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.132125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.326297 (E_RNA) where: Base-Base interactions energy: -418.729 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.240 local terms energy: -146.356520 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -554.823733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.823733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.987801 (E_RNA) where: Base-Base interactions energy: -404.111 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.001 local terms energy: -150.876081 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -551.261657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.261657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.792474 (E_RNA) where: Base-Base interactions energy: -403.571 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.075 local terms energy: -148.145687 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.313 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: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -534.757797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.757797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.272756 (E_RNA) where: Base-Base interactions energy: -394.079 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.062 local terms energy: -141.131551 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -50.550 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: 432 Temperature: 0.900000 Total energy: -603.376660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.376660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.432382 (E_RNA) where: Base-Base interactions energy: -442.984 where: short stacking energy: -172.885 Base-Backbone interact. energy: 3.105 local terms energy: -164.221204 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -593.864393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.864393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.975812 (E_RNA) where: Base-Base interactions energy: -440.486 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.004 local terms energy: -153.486339 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -593.196485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.196485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343185 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.240 local terms energy: -164.807800 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -48.576 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: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -597.190240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.190240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.472904 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.001 local terms energy: -160.846868 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -578.690341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.690341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991363 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -164.548 Base-Backbone interact. energy: 0.048 local terms energy: -148.158240 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -49.057 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -569.745382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.745382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.340795 (E_RNA) where: Base-Base interactions energy: -409.829 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.001 local terms energy: -160.766912 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -563.997976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.997976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.313907 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.001 local terms energy: -147.545022 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -48.998 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -565.309174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.309174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473093 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.014 local terms energy: -149.220411 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -550.685147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.685147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.230649 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.042 local terms energy: -141.644113 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -539.417464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.417464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.545278 (E_RNA) where: Base-Base interactions energy: -405.405 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.221 local terms energy: -133.919347 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -600.132525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.132525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.405270 (E_RNA) where: Base-Base interactions energy: -439.718 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.003 local terms energy: -160.684339 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -594.356409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.356409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522852 (E_RNA) where: Base-Base interactions energy: -444.044 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.003 local terms energy: -150.476314 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -597.485293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.485293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.711074 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -172.362 Base-Backbone interact. energy: -0.001 local terms energy: -158.545808 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -602.421989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.421989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.527150 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.413 local terms energy: -163.490128 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -570.917008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.917008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.119833 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.012 local terms energy: -150.299909 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.310 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: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -564.963759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.963759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.376413 (E_RNA) where: Base-Base interactions energy: -412.175 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.001 local terms energy: -155.061049 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -573.820892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.820892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871153 (E_RNA) where: Base-Base interactions energy: -420.777 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.001 local terms energy: -153.093801 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -556.092274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.092274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.256015 (E_RNA) where: Base-Base interactions energy: -410.617 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.086 local terms energy: -145.552391 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -546.630117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.630117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.721382 (E_RNA) where: Base-Base interactions energy: -402.740 where: short stacking energy: -144.720 Base-Backbone interact. energy: -0.000 local terms energy: -143.981154 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -48.269 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: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -535.536909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.536909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.060639 (E_RNA) where: Base-Base interactions energy: -398.861 where: short stacking energy: -152.744 Base-Backbone interact. energy: -0.222 local terms energy: -136.977588 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -44.457 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: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -606.078125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.078125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.358033 (E_RNA) where: Base-Base interactions energy: -441.097 where: short stacking energy: -167.567 Base-Backbone interact. energy: 0.445 local terms energy: -165.706175 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -596.373074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.373074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.756268 (E_RNA) where: Base-Base interactions energy: -434.254 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.001 local terms energy: -162.501054 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.450 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: 434 Temperature: 1.000000 Total energy: -599.692163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.692163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.823315 (E_RNA) where: Base-Base interactions energy: -440.244 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.607 local terms energy: -158.972340 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -50.544 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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -592.797838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.797838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.960942 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.164 local terms energy: -161.694698 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -580.839959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.839959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.091286 (E_RNA) where: Base-Base interactions energy: -434.766 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.073 local terms energy: -146.252235 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -560.511722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.511722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.115274 (E_RNA) where: Base-Base interactions energy: -412.687 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.001 local terms energy: -148.427302 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -557.409717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.409717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.367080 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.001 local terms energy: -142.282159 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -562.724683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.724683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.877607 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.126 local terms energy: -143.725292 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -557.340615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.340615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.504177 (E_RNA) where: Base-Base interactions energy: -405.283 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.002 local terms energy: -152.219862 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -540.917266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.917266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.254451 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.352 local terms energy: -141.944097 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -609.437754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.437754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.504070 (E_RNA) where: Base-Base interactions energy: -435.045 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.001 local terms energy: -174.458187 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -603.889232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.889232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348176 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.005 local terms energy: -165.704746 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -592.168387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439852 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.010 local terms energy: -162.518242 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -588.575974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.575974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.794776 (E_RNA) where: Base-Base interactions energy: -432.545 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.003 local terms energy: -156.340978 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -571.115274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.115274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267401 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.001 local terms energy: -150.734220 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -572.016727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.016727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.234386 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.240 local terms energy: -151.632335 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -557.841384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.841384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.177006 (E_RNA) where: Base-Base interactions energy: -410.944 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.010 local terms energy: -147.223492 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -49.806 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: 435 Temperature: 1.250000 Total energy: -568.916360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.916360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.315148 (E_RNA) where: Base-Base interactions energy: -436.225 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.045 local terms energy: -133.045517 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -10.497 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -557.874245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.874245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.172288 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.009 local terms energy: -143.953726 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -553.609617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.609617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.874869 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -155.953 Base-Backbone interact. energy: 1.660 local terms energy: -147.206636 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -49.510 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: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -604.801385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.801385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.028444 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.001 local terms energy: -161.464081 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -605.250765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.250765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.539485 (E_RNA) where: Base-Base interactions energy: -440.369 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.002 local terms energy: -165.168750 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -598.254438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.454844 (E_RNA) where: Base-Base interactions energy: -436.494 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.003 local terms energy: -162.329546 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -577.706495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.706495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.183439 (E_RNA) where: Base-Base interactions energy: -414.781 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.002 local terms energy: -163.400165 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -587.049708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273758 (E_RNA) where: Base-Base interactions energy: -432.332 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.216 local terms energy: -154.725944 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.933 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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -567.481532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.481532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.169524 (E_RNA) where: Base-Base interactions energy: -422.260 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.003 local terms energy: -147.794879 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -568.013064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.013064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.204674 (E_RNA) where: Base-Base interactions energy: -420.093 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.001 local terms energy: -148.110256 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -558.927834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.927834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.625700 (E_RNA) where: Base-Base interactions energy: -410.639 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.220 local terms energy: -148.767529 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -51.123 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: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -549.678363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.678363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.120523 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -154.898 Base-Backbone interact. energy: 0.878 local terms energy: -136.653653 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -548.226380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.226380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.003489 (E_RNA) where: Base-Base interactions energy: -402.149 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.003 local terms energy: -146.851671 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -605.586915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.586915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.694645 (E_RNA) where: Base-Base interactions energy: -443.125 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.000 local terms energy: -162.569496 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -51.598 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: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -603.056590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.056590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.176810 (E_RNA) where: Base-Base interactions energy: -443.972 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.002 local terms energy: -159.202742 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.632 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: 437 Temperature: 1.000000 Total energy: -595.498962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.498962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.774391 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.000 local terms energy: -161.460960 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.275 (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: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -584.984200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.984200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.449113 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.003 local terms energy: -151.862501 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -48.095 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: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -583.172167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.500947 (E_RNA) where: Base-Base interactions energy: -432.429 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.002 local terms energy: -151.070240 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.023 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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -574.596615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.596615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024109 (E_RNA) where: Base-Base interactions energy: -420.872 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.002 local terms energy: -154.149570 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.723 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: 437 Temperature: 1.200000 Total energy: -577.188109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.188109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.440670 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.003 local terms energy: -156.378979 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -542.213758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.213758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.247800 (E_RNA) where: Base-Base interactions energy: -401.861 where: short stacking energy: -147.506 Base-Backbone interact. energy: 0.297 local terms energy: -141.717363 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -547.758214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.758214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.129213 (E_RNA) where: Base-Base interactions energy: -419.942 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.149 local terms energy: -128.038403 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -48.909 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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -539.186721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.186721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.467973 (E_RNA) where: Base-Base interactions energy: -391.517 where: short stacking energy: -147.068 Base-Backbone interact. energy: -0.048 local terms energy: -147.902396 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -48.753 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: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -611.215745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.215745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.703827 (E_RNA) where: Base-Base interactions energy: -439.520 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.005 local terms energy: -173.167082 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -603.900375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.900375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.237382 (E_RNA) where: Base-Base interactions energy: -443.556 where: short stacking energy: -170.054 Base-Backbone interact. energy: -0.004 local terms energy: -160.677352 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -588.575914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.575914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.806759 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.001 local terms energy: -155.478013 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -51.155 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: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -591.864403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.864403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.150814 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.041 local terms energy: -162.532243 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.309 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: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -587.206318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.206318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.272706 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.000 local terms energy: -158.417695 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -569.316875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.316875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.449509 (E_RNA) where: Base-Base interactions energy: -424.065 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.008 local terms energy: -145.376402 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -560.145981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.145981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.665028 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -155.846 Base-Backbone interact. energy: 0.705 local terms energy: -149.058304 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -45.940 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: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -555.637525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.637525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.990715 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.005 local terms energy: -142.594923 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -551.605944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.605944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.223033 (E_RNA) where: Base-Base interactions energy: -402.992 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.281 local terms energy: -148.949587 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -52.406 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: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -539.314674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.314674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.872646 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.004 local terms energy: -139.881407 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -48.613 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: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -611.914290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.914290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.049558 (E_RNA) where: Base-Base interactions energy: -443.550 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.001 local terms energy: -168.682804 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -595.806874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.124416 (E_RNA) where: Base-Base interactions energy: -438.132 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.003 local terms energy: -157.989085 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -49.798 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: 439 Temperature: 1.000000 Total energy: -596.963435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.963435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.214940 (E_RNA) where: Base-Base interactions energy: -431.339 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.297 local terms energy: -165.578891 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -590.398477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.398477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780327 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.238 local terms energy: -162.623447 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -588.337128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.337128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.483015 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.001 local terms energy: -157.689511 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -563.041493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.041493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.441927 (E_RNA) where: Base-Base interactions energy: -403.547 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.003 local terms energy: -159.891756 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -555.485624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.485624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.550810 (E_RNA) where: Base-Base interactions energy: -398.849 where: short stacking energy: -143.627 Base-Backbone interact. energy: -0.592 local terms energy: -156.244343 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -546.919443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.919443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.144765 (E_RNA) where: Base-Base interactions energy: -405.921 where: short stacking energy: -148.492 Base-Backbone interact. energy: -0.019 local terms energy: -141.472367 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -550.616942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.616942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.169315 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.010 local terms energy: -144.220376 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -47.313 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: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -535.570986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.570986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.970289 (E_RNA) where: Base-Base interactions energy: -404.678 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.001 local terms energy: -131.291344 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -48.853 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: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -607.463606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.463606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.690065 (E_RNA) where: Base-Base interactions energy: -443.142 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.001 local terms energy: -164.547165 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -606.635532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.635532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.855502 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.291 local terms energy: -172.224186 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -590.180288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.180288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.301067 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.004 local terms energy: -160.267542 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -586.490210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.490210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.724251 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.006 local terms energy: -156.663116 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -591.473913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.473913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.693422 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.042 local terms energy: -157.110957 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -48.164 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -578.646081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.646081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.253110 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.011 local terms energy: -158.371070 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -552.001763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.001763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.306937 (E_RNA) where: Base-Base interactions energy: -413.765 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.014 local terms energy: -140.269907 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -562.299422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.299422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.398045 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.001 local terms energy: -159.249779 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -544.652156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.652156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.643723 (E_RNA) where: Base-Base interactions energy: -400.112 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.008 local terms energy: -145.523366 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -538.418008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.418008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.050745 (E_RNA) where: Base-Base interactions energy: -401.713 where: short stacking energy: -151.872 Base-Backbone interact. energy: -0.026 local terms energy: -137.311502 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -609.960660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.960660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157491 (E_RNA) where: Base-Base interactions energy: -443.456 where: short stacking energy: -172.044 Base-Backbone interact. energy: 0.498 local terms energy: -167.200221 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -600.136964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.136964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.322874 (E_RNA) where: Base-Base interactions energy: -436.848 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.281 local terms energy: -163.315458 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -599.111451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.111451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.390788 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.041 local terms energy: -167.558467 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -587.232552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.232552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.456890 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.291 local terms energy: -163.678791 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -578.977473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.086640 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.002 local terms energy: -147.303416 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -569.980084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.980084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.382861 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.002 local terms energy: -140.357246 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -562.327551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.327551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.715617 (E_RNA) where: Base-Base interactions energy: -417.728 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.314 local terms energy: -145.168171 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -557.556084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.556084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.700424 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.004 local terms energy: -139.466867 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -555.438855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.438855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.797681 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.042 local terms energy: -139.929801 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -547.126085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.126085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.061057 (E_RNA) where: Base-Base interactions energy: -407.874 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.005 local terms energy: -140.182227 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -613.799262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.799262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.877574 (E_RNA) where: Base-Base interactions energy: -443.248 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.007 local terms energy: -170.622338 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -51.198 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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -589.587041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.587041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.909770 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.017 local terms energy: -158.957532 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -48.167 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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -594.202548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.202548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.283697 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.003 local terms energy: -163.026878 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -594.780962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.780962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.104373 (E_RNA) where: Base-Base interactions energy: -435.507 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.001 local terms energy: -159.596215 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -579.780236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.780236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.945394 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.042 local terms energy: -157.228713 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -48.527 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: 442 Temperature: 1.150000 Total energy: -572.069346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.069346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.206199 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.302 local terms energy: -153.318067 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -576.667469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.667469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.962609 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.001 local terms energy: -155.973362 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -539.436699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.436699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.503992 (E_RNA) where: Base-Base interactions energy: -407.535 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.482 local terms energy: -132.490842 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -561.444321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.444321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.723394 (E_RNA) where: Base-Base interactions energy: -411.738 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.280 local terms energy: -149.704812 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -530.703972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.703972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.058761 (E_RNA) where: Base-Base interactions energy: -411.605 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.008 local terms energy: -119.445249 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -606.668426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.668426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.830482 (E_RNA) where: Base-Base interactions energy: -445.954 where: short stacking energy: -173.564 Base-Backbone interact. energy: -0.002 local terms energy: -160.874236 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.863 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: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -603.673153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.673153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.103188 (E_RNA) where: Base-Base interactions energy: -434.413 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.013 local terms energy: -169.677004 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -596.417963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.417963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.596375 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.238 local terms energy: -167.026553 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -592.933076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.933076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.190882 (E_RNA) where: Base-Base interactions energy: -435.286 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.001 local terms energy: -157.903564 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -581.343354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.343354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.612046 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.002 local terms energy: -158.395299 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -576.924052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.924052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.164285 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.014 local terms energy: -155.478765 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -48.667 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: 443 Temperature: 1.200000 Total energy: -568.973813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.973813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.074611 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.002 local terms energy: -146.201059 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -50.714 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: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -555.398974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.398974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.054425 (E_RNA) where: Base-Base interactions energy: -404.807 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.001 local terms energy: -151.245747 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -49.136 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: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -545.479954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.479954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.846146 (E_RNA) where: Base-Base interactions energy: -391.641 where: short stacking energy: -147.966 Base-Backbone interact. energy: -0.005 local terms energy: -154.319911 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -536.905803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.905803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.394532 (E_RNA) where: Base-Base interactions energy: -399.091 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.007 local terms energy: -138.296349 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -606.244723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.244723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.305772 (E_RNA) where: Base-Base interactions energy: -442.878 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.001 local terms energy: -163.426800 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -51.173 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: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -601.980271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.980271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.216232 (E_RNA) where: Base-Base interactions energy: -437.405 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.007 local terms energy: -164.804197 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -588.582747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.582747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.906397 (E_RNA) where: Base-Base interactions energy: -429.532 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.290 local terms energy: -159.084772 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -49.932 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: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -578.818048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.159207 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.041 local terms energy: -151.322760 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -577.395633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.395633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.660570 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.519 local terms energy: -155.671780 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -49.050 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: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -569.837388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.837388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.189277 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.002 local terms energy: -154.379651 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -584.504826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.504826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723901 (E_RNA) where: Base-Base interactions energy: -428.755 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.000 local terms energy: -155.968531 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -551.151035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.151035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.186981 (E_RNA) where: Base-Base interactions energy: -405.440 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.217 local terms energy: -145.530253 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -47.145 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: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -542.475738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.475738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.184983 (E_RNA) where: Base-Base interactions energy: -407.488 where: short stacking energy: -157.477 Base-Backbone interact. energy: 1.436 local terms energy: -137.133022 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -549.783330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.783330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.086271 (E_RNA) where: Base-Base interactions energy: -403.292 where: short stacking energy: -152.232 Base-Backbone interact. energy: 0.386 local terms energy: -147.180439 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -607.265846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.265846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.404632 (E_RNA) where: Base-Base interactions energy: -449.745 where: short stacking energy: -175.868 Base-Backbone interact. energy: -0.001 local terms energy: -157.658480 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -51.284 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: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -598.524450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.794118 (E_RNA) where: Base-Base interactions energy: -443.892 where: short stacking energy: -174.900 Base-Backbone interact. energy: -0.001 local terms energy: -154.900921 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -589.884485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.884485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.200140 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.004 local terms energy: -160.597938 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -587.485980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.485980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.718302 (E_RNA) where: Base-Base interactions energy: -427.124 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.002 local terms energy: -160.592249 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -48.174 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -575.060899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.060899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.429847 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.000 local terms energy: -152.737864 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -580.531121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.531121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.778953 (E_RNA) where: Base-Base interactions energy: -425.481 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.006 local terms energy: -155.292171 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -563.743458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.743458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.845019 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.002 local terms energy: -143.005816 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -559.379666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.379666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.674118 (E_RNA) where: Base-Base interactions energy: -415.835 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.012 local terms energy: -143.827062 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -47.933 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: 445 Temperature: 1.300000 Total energy: -543.114925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.114925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.528180 (E_RNA) where: Base-Base interactions energy: -400.672 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.020 local terms energy: -142.836248 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -49.983 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: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -546.939974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.939974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.291216 (E_RNA) where: Base-Base interactions energy: -409.174 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.050 local terms energy: -138.067340 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -612.001133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.001133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.101918 (E_RNA) where: Base-Base interactions energy: -441.411 where: short stacking energy: -174.129 Base-Backbone interact. energy: -0.001 local terms energy: -170.690180 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -50.859 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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -599.097368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.097368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.561251 (E_RNA) where: Base-Base interactions energy: -442.442 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.002 local terms energy: -157.117953 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -48.798 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: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -602.276633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.276633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.392473 (E_RNA) where: Base-Base interactions energy: -438.603 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.165 local terms energy: -163.624456 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -593.550308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.550308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.813332 (E_RNA) where: Base-Base interactions energy: -433.686 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.001 local terms energy: -160.126671 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -49.479 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: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -587.368929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678131 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.588 local terms energy: -161.031730 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.182 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: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -573.827277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.827277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.065992 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.002 local terms energy: -154.329825 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -557.105734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.511839 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.004 local terms energy: -146.184265 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.906 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: 446 Temperature: 1.250000 Total energy: -546.132344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.132344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.367208 (E_RNA) where: Base-Base interactions energy: -416.322 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.003 local terms energy: -130.042326 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -47.357 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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -550.370851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.370851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.784721 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.005 local terms energy: -139.886421 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -46.601 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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -548.995395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.995395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362536 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.067 local terms energy: -140.787202 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -609.611289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.611289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.779032 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.003 local terms energy: -172.670182 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -599.918941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.918941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.013437 (E_RNA) where: Base-Base interactions energy: -437.573 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.000 local terms energy: -162.440352 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -584.491257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.491257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837502 (E_RNA) where: Base-Base interactions energy: -425.821 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.001 local terms energy: -159.015018 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -593.610340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.610340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853661 (E_RNA) where: Base-Base interactions energy: -432.321 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.001 local terms energy: -161.532104 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -582.836422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.836422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.059068 (E_RNA) where: Base-Base interactions energy: -427.744 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.002 local terms energy: -155.313210 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -565.611252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.611252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.802505 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.241 local terms energy: -150.370779 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -559.087760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.087760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.187570 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -154.464 Base-Backbone interact. energy: 0.411 local terms energy: -141.436323 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -554.023870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.023870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.512511 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.010 local terms energy: -144.784492 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -50.298 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: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -548.964069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.964069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.347331 (E_RNA) where: Base-Base interactions energy: -403.860 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.217 local terms energy: -145.949538 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -549.219596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.219596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.428120 (E_RNA) where: Base-Base interactions energy: -404.188 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.123 local terms energy: -145.117109 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -46.467 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: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -600.127263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.127263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.416037 (E_RNA) where: Base-Base interactions energy: -442.030 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.001 local terms energy: -158.385519 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -50.767 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -606.368556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.368556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.474367 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.003 local terms energy: -169.825674 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -51.768 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: 448 Temperature: 1.000000 Total energy: -598.830054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.830054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187238 (E_RNA) where: Base-Base interactions energy: -441.974 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.002 local terms energy: -157.211316 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -52.548 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: 448 Temperature: 1.050000 Total energy: -596.461532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.461532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.571607 (E_RNA) where: Base-Base interactions energy: -427.746 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.042 local terms energy: -168.783957 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -53.621 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -576.751646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.751646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.062175 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.004 local terms energy: -147.767732 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -569.463966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.463966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.900499 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.123 local terms energy: -146.716721 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.595 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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -546.259526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.259526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.833361 (E_RNA) where: Base-Base interactions energy: -412.671 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.001 local terms energy: -134.160781 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.854 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: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -557.864795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.864795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.137580 (E_RNA) where: Base-Base interactions energy: -417.893 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.000 local terms energy: -140.496596 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -552.030885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.030885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.348815 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.013 local terms energy: -144.719763 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -49.922 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: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -550.187703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.187703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.029037 (E_RNA) where: Base-Base interactions energy: -407.171 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.006 local terms energy: -143.852506 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -600.966038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.966038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.228549 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.002 local terms energy: -161.182489 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -594.836315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.836315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275185 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.002 local terms energy: -167.096177 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -49.048 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: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -607.413710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.413710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.837359 (E_RNA) where: Base-Base interactions energy: -447.003 where: short stacking energy: -171.824 Base-Backbone interact. energy: -0.041 local terms energy: -160.792754 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.221 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: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -589.424790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.424790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.626082 (E_RNA) where: Base-Base interactions energy: -424.552 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.004 local terms energy: -165.069143 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -576.009574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.009574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.322098 (E_RNA) where: Base-Base interactions energy: -421.259 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.003 local terms energy: -155.112892 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -571.988962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.988962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440349 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.068 local terms energy: -156.015082 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -556.514993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.514993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.944351 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.010 local terms energy: -137.996962 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.429 (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: 449 Temperature: 1.250000 Total energy: -564.623485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.623485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.764169 (E_RNA) where: Base-Base interactions energy: -417.070 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.001 local terms energy: -147.693183 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -48.828 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -554.099198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.099198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.210775 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -149.727 Base-Backbone interact. energy: -0.042 local terms energy: -147.041779 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -50.249 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: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -553.373968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.730813 (E_RNA) where: Base-Base interactions energy: -417.471 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.005 local terms energy: -136.254662 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -603.300228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.300228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.367353 (E_RNA) where: Base-Base interactions energy: -446.324 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.004 local terms energy: -157.039126 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -49.324 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: 450 Temperature: 0.950000 Total energy: -600.334646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.334646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.406861 (E_RNA) where: Base-Base interactions energy: -442.673 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.001 local terms energy: -157.732549 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -592.270629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.270629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.310767 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.289 local terms energy: -165.874530 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.040 (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: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -597.323393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.394376 (E_RNA) where: Base-Base interactions energy: -437.997 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.004 local terms energy: -159.393398 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -48.910 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: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -574.987675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.987675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.227835 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.005 local terms energy: -149.037997 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.029 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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -579.467971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.467971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.741436 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.577 local terms energy: -158.263784 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -563.949792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.556048 (E_RNA) where: Base-Base interactions energy: -413.403 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.403 local terms energy: -150.750503 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -547.185374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.185374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.411781 (E_RNA) where: Base-Base interactions energy: -399.489 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.041 local terms energy: -147.882162 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -49.479 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: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -557.659997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.659997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.841126 (E_RNA) where: Base-Base interactions energy: -411.603 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.001 local terms energy: -146.237803 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -47.538 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: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -539.116095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.116095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.243025 (E_RNA) where: Base-Base interactions energy: -399.461 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.165 local terms energy: -139.675294 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -600.393775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.393775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.892709 (E_RNA) where: Base-Base interactions energy: -431.606 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.005 local terms energy: -169.417949 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -597.830462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.830462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940969 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.002 local terms energy: -156.882303 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -586.753339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.753339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.968747 (E_RNA) where: Base-Base interactions energy: -432.217 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.010 local terms energy: -155.319763 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -591.024243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.024243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.194717 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.001 local terms energy: -163.831569 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -50.685 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: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -580.284489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.284489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724952 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.156 local terms energy: -164.416143 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -580.935040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.935040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.114276 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.090 local terms energy: -160.621812 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -565.970997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.970997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.240844 (E_RNA) where: Base-Base interactions energy: -418.041 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.000 local terms energy: -148.199625 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -49.290 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: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -547.288593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.288593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.500775 (E_RNA) where: Base-Base interactions energy: -407.431 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.218 local terms energy: -139.852544 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -549.899869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.899869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.184144 (E_RNA) where: Base-Base interactions energy: -410.499 where: short stacking energy: -156.560 Base-Backbone interact. energy: 1.230 local terms energy: -140.914709 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -541.656054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.656054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.999013 (E_RNA) where: Base-Base interactions energy: -413.575 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.001 local terms energy: -128.422991 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -598.368247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.368247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602683 (E_RNA) where: Base-Base interactions energy: -433.797 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.000 local terms energy: -164.805118 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.738 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -594.468259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.468259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.638507 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.008 local terms energy: -163.718505 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -593.218381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.218381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.560473 (E_RNA) where: Base-Base interactions energy: -436.612 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.000 local terms energy: -156.948580 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.306 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: 452 Temperature: 1.050000 Total energy: -590.320833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775830 (E_RNA) where: Base-Base interactions energy: -435.642 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.379 local terms energy: -154.754568 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -586.497667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.497667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.018213 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.006 local terms energy: -152.658910 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -51.127 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: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -590.662190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.060785 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.003 local terms energy: -154.274809 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -47.827 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: 452 Temperature: 1.200000 Total energy: -557.397051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.397051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.890739 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.003 local terms energy: -138.867710 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -49.935 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: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -540.397548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.397548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.013780 (E_RNA) where: Base-Base interactions energy: -417.234 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.002 local terms energy: -123.777676 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -46.966 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: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -549.387066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.387066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.897558 (E_RNA) where: Base-Base interactions energy: -408.021 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.012 local terms energy: -141.864499 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -537.720193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.720193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.244842 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.001 local terms energy: -142.165584 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -606.822732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.822732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.279003 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.001 local terms energy: -171.390459 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -604.815341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.815341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.064661 (E_RNA) where: Base-Base interactions energy: -445.629 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.002 local terms energy: -159.433512 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -596.056162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.056162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.274259 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.003 local terms energy: -166.819625 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -588.457259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.457259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.503203 (E_RNA) where: Base-Base interactions energy: -430.678 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.002 local terms energy: -157.823417 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -582.315882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.315882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.812740 (E_RNA) where: Base-Base interactions energy: -428.346 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.005 local terms energy: -154.635467 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -569.211479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.211479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.650002 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -162.598 Base-Backbone interact. energy: 0.426 local terms energy: -150.103071 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -48.869 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: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -571.073450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.073450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.270102 (E_RNA) where: Base-Base interactions energy: -421.036 where: short stacking energy: -160.982 Base-Backbone interact. energy: 0.677 local terms energy: -150.910880 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -49.519 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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -548.795865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.795865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261230 (E_RNA) where: Base-Base interactions energy: -410.587 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.003 local terms energy: -138.670604 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -48.280 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: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -541.737026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.737026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.708760 (E_RNA) where: Base-Base interactions energy: -406.380 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.005 local terms energy: -136.324245 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -540.584691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.584691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.919748 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -148.418 Base-Backbone interact. energy: -0.001 local terms energy: -140.039541 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -604.760794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.760794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.864040 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.042 local terms energy: -164.663333 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -594.321581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.321581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.602668 (E_RNA) where: Base-Base interactions energy: -431.655 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.043 local terms energy: -162.905434 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -596.759495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.759495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872735 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.001 local terms energy: -158.506719 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.507 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: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -597.537966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.537966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.797642 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.519 local terms energy: -169.316252 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -579.052611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.052611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.376846 (E_RNA) where: Base-Base interactions energy: -431.557 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.002 local terms energy: -147.817011 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -50.339 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -571.261545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.261545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.443608 (E_RNA) where: Base-Base interactions energy: -418.441 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.005 local terms energy: -152.997586 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -49.680 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: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -571.630855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.630855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.814083 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.008 local terms energy: -143.769347 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -562.981946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.981946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.285756 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -152.840 Base-Backbone interact. energy: -0.005 local terms energy: -152.230013 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -545.581607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.581607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.192239 (E_RNA) where: Base-Base interactions energy: -405.581 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.298 local terms energy: -140.313245 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -541.791826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.791826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.074960 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.005 local terms energy: -133.106464 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -46.325 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: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -604.821020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.821020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.031837 (E_RNA) where: Base-Base interactions energy: -432.415 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.001 local terms energy: -172.616046 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -50.051 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: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -607.520982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.520982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.682619 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -175.405 Base-Backbone interact. energy: -0.122 local terms energy: -162.149697 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -591.103910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.103910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.184523 (E_RNA) where: Base-Base interactions energy: -432.216 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.001 local terms energy: -158.967238 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -578.977099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.271389 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.003 local terms energy: -152.587560 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -49.729 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: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -588.167580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.167580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.498214 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.002 local terms energy: -168.338637 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -577.188313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.188313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.306765 (E_RNA) where: Base-Base interactions energy: -426.418 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.003 local terms energy: -150.885937 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -553.722536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.722536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.112414 (E_RNA) where: Base-Base interactions energy: -400.746 where: short stacking energy: -151.577 Base-Backbone interact. energy: 0.663 local terms energy: -154.028751 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -47.515 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: 455 Temperature: 1.250000 Total energy: -567.524514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.524514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.098893 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.001 local terms energy: -137.304812 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -554.652430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.652430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.000572 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.292 local terms energy: -142.223101 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -47.134 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: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -541.915690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.915690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.243619 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.002 local terms energy: -145.771946 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -46.261 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: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -611.589220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.589220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.807365 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.000 local terms energy: -174.206885 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -596.556337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.556337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.708985 (E_RNA) where: Base-Base interactions energy: -435.912 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.002 local terms energy: -160.794763 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -48.980 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: 456 Temperature: 1.000000 Total energy: -582.451402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.451402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.921688 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.157 local terms energy: -153.848301 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.506 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: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -577.790935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.790935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.855415 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.286 local terms energy: -154.996731 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -48.939 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: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -581.173743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.431548 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.041 local terms energy: -147.451285 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -47.946 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: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -581.147188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.457731 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.151 local terms energy: -156.182392 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.864 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: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -561.429832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.429832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759607 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.026 local terms energy: -152.009987 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -49.876 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: 456 Temperature: 1.250000 Total energy: -561.255175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.255175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.574135 (E_RNA) where: Base-Base interactions energy: -408.388 where: short stacking energy: -156.731 Base-Backbone interact. energy: -0.006 local terms energy: -153.180920 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -552.944035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.944035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.134353 (E_RNA) where: Base-Base interactions energy: -409.387 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.001 local terms energy: -144.192092 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -537.585459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.585459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.080071 (E_RNA) where: Base-Base interactions energy: -412.196 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.316 local terms energy: -125.803190 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -619.153128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.153128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.273920 (E_RNA) where: Base-Base interactions energy: -451.163 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.041 local terms energy: -168.069401 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -596.279052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.279052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499189 (E_RNA) where: Base-Base interactions energy: -434.228 where: short stacking energy: -165.457 Base-Backbone interact. energy: 0.335 local terms energy: -162.605735 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -51.264 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: 457 Temperature: 1.000000 Total energy: -591.601767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.601767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.712401 (E_RNA) where: Base-Base interactions energy: -445.166 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.001 local terms energy: -146.546035 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -48.058 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: 457 Temperature: 1.050000 Total energy: -580.528918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.528918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.814537 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.005 local terms energy: -148.139806 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -45.652 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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -578.434150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.434150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.610651 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.002 local terms energy: -153.767604 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -574.710298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.710298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.925262 (E_RNA) where: Base-Base interactions energy: -413.247 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.007 local terms energy: -161.671383 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -576.223839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.223839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.596481 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.004 local terms energy: -152.582434 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -554.486856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.486856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.116641 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.035 local terms energy: -140.565650 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -45.491 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -551.088802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.088802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196284 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.575 local terms energy: -139.419876 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -530.623813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.623813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.914002 (E_RNA) where: Base-Base interactions energy: -388.297 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.001 local terms energy: -142.616096 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -604.438022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.438022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.777593 (E_RNA) where: Base-Base interactions energy: -432.469 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.001 local terms energy: -172.307619 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -605.629366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.629366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.911116 (E_RNA) where: Base-Base interactions energy: -438.931 where: short stacking energy: -170.967 Base-Backbone interact. energy: -0.001 local terms energy: -166.979458 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -579.320452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.320452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.566733 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.330 local terms energy: -160.426450 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -587.663438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.663438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.836110 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.001 local terms energy: -148.582650 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.909 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: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -579.637780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.637780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.883532 (E_RNA) where: Base-Base interactions energy: -430.860 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.000 local terms energy: -149.022642 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.761 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: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -556.887483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.887483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.071991 (E_RNA) where: Base-Base interactions energy: -418.591 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.003 local terms energy: -141.253939 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -564.527236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.527236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.954463 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.001 local terms energy: -140.318786 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -567.350117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.350117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.226294 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.004 local terms energy: -147.267334 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -546.534778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.534778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.909344 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.473 local terms energy: -143.048726 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -541.817544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.817544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.230821 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.014 local terms energy: -143.654799 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -47.895 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: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -606.504147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.504147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.822028 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.047 local terms energy: -170.309122 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -49.555 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: 459 Temperature: 0.950000 Total energy: -605.715777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.715777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.848430 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.004 local terms energy: -166.760961 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -586.931592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.931592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.138162 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.003 local terms energy: -171.084092 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -581.482199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.482199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.800125 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.001 local terms energy: -161.755481 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.559 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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -576.690456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.690456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.147134 (E_RNA) where: Base-Base interactions energy: -421.234 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.124 local terms energy: -155.789519 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -51.729 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: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -553.169617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.169617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.276698 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.003 local terms energy: -146.431506 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -558.489401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.489401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.131212 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.001 local terms energy: -142.619807 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -559.414504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.414504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.520248 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.003 local terms energy: -142.807910 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -541.531456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.531456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.863915 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.001 local terms energy: -132.543233 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -552.584310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.584310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.619001 (E_RNA) where: Base-Base interactions energy: -406.163 where: short stacking energy: -147.114 Base-Backbone interact. energy: -0.150 local terms energy: -146.305837 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -47.740 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) out arg RESULTS//1/ID_400-b1287265_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -606.060166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.060166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.157425 (E_RNA) where: Base-Base interactions energy: -450.685 where: short stacking energy: -173.943 Base-Backbone interact. energy: -0.002 local terms energy: -155.470927 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -50.754 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -600.137909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.137909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231791 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.001 local terms energy: -164.050261 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -47.980 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: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -595.186940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.186940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.384330 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.001 local terms energy: -162.289529 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -574.184180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.184180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.392523 (E_RNA) where: Base-Base interactions energy: -420.590 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.053 local terms energy: -153.865666 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -579.939010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.939010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.234357 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.124 local terms energy: -163.191304 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -563.775603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.775603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801991 (E_RNA) where: Base-Base interactions energy: -417.077 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.004 local terms energy: -147.997934 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -564.255567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.255567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.632975 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -157.040 Base-Backbone interact. energy: 1.990 local terms energy: -147.406685 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -548.275840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.275840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.912582 (E_RNA) where: Base-Base interactions energy: -410.211 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.017 local terms energy: -138.791057 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -554.707597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.707597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.891746 (E_RNA) where: Base-Base interactions energy: -405.360 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.679 local terms energy: -148.852379 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -543.383319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.383319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.650717 (E_RNA) where: Base-Base interactions energy: -400.948 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.215 local terms energy: -142.488007 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -45.807 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -612.149952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.149952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.301141 (E_RNA) where: Base-Base interactions energy: -448.855 where: short stacking energy: -173.115 Base-Backbone interact. energy: -0.001 local terms energy: -163.446002 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -607.149639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.149639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.553431 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.002 local terms energy: -173.046700 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -593.389453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.389453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.591678 (E_RNA) where: Base-Base interactions energy: -429.987 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.003 local terms energy: -163.602117 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -49.481 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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -588.157010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.157010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.496405 (E_RNA) where: Base-Base interactions energy: -429.503 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.123 local terms energy: -158.870744 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -566.753161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.753161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.050898 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.009 local terms energy: -139.415850 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -570.945805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.945805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.213890 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.005 local terms energy: -151.742405 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -551.690734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.690734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.062404 (E_RNA) where: Base-Base interactions energy: -404.925 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.026 local terms energy: -147.796752 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -556.141479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.141479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.574225 (E_RNA) where: Base-Base interactions energy: -405.400 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.025 local terms energy: -151.148360 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -544.685778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.685778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.822336 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.001 local terms energy: -138.256156 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -539.841008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.841008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.013243 (E_RNA) where: Base-Base interactions energy: -409.172 where: short stacking energy: -155.573 Base-Backbone interact. energy: 1.196 local terms energy: -132.036967 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -44.973 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) DONE DONE