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_380-a7f45336/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-a7f45336/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_380-a7f45336/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-a7f45336/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_380-a7f45336/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-a7f45336/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_380-a7f45336/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-a7f45336/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_380-a7f45336/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-a7f45336/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_380-a7f45336/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-a7f45336/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_380-a7f45336/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-a7f45336/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_380-a7f45336/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-a7f45336/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_380-a7f45336/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-a7f45336/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_380-a7f45336/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-a7f45336/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -383.092108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.092108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.981900 (E_RNA) where: Base-Base interactions energy: -280.682 where: short stacking energy: -107.926 Base-Backbone interact. energy: -0.345 local terms energy: -116.259615 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 13.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -352.107877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.107877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.369643 (E_RNA) where: Base-Base interactions energy: -254.771 where: short stacking energy: -86.613 Base-Backbone interact. energy: -0.189 local terms energy: -108.070929 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 10.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -361.519910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.519910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.568077 (E_RNA) where: Base-Base interactions energy: -273.121 where: short stacking energy: -89.845 Base-Backbone interact. energy: -0.114 local terms energy: -99.609594 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -337.447827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.447827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.133686 (E_RNA) where: Base-Base interactions energy: -255.910 where: short stacking energy: -76.630 Base-Backbone interact. energy: -0.142 local terms energy: -91.232344 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -6.253 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -374.010232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.010232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.226605 (E_RNA) where: Base-Base interactions energy: -267.833 where: short stacking energy: -92.431 Base-Backbone interact. energy: -0.007 local terms energy: -118.920924 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 12.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -327.593782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.593782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.628227 (E_RNA) where: Base-Base interactions energy: -243.991 where: short stacking energy: -78.776 Base-Backbone interact. energy: -0.211 local terms energy: -95.442821 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 11.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -340.097154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.097154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.974624 (E_RNA) where: Base-Base interactions energy: -254.227 where: short stacking energy: -81.492 Base-Backbone interact. energy: -1.390 local terms energy: -101.356882 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 16.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -370.704538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.704538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.290558 (E_RNA) where: Base-Base interactions energy: -290.881 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.446 local terms energy: -86.438962 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -282.430774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.430774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.316050 (E_RNA) where: Base-Base interactions energy: -213.240 where: short stacking energy: -67.141 Base-Backbone interact. energy: -0.045 local terms energy: -89.793373 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 17.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -308.875215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.875215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.239300 (E_RNA) where: Base-Base interactions energy: -242.613 where: short stacking energy: -106.916 Base-Backbone interact. energy: -0.637 local terms energy: -90.000238 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -2.560 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 22.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) out arg RESULTS//1/ID_380-a7f45336_01 ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -431.701914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.701914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.734185 (E_RNA) where: Base-Base interactions energy: -317.598 where: short stacking energy: -115.346 Base-Backbone interact. energy: 1.736 local terms energy: -126.512271 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -383.717015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.717015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.243222 (E_RNA) where: Base-Base interactions energy: -283.874 where: short stacking energy: -87.102 Base-Backbone interact. energy: -0.321 local terms energy: -109.327002 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -384.949635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.949635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.076712 (E_RNA) where: Base-Base interactions energy: -293.574 where: short stacking energy: -99.819 Base-Backbone interact. energy: -0.113 local terms energy: -100.623516 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -401.875028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.875028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.387941 (E_RNA) where: Base-Base interactions energy: -298.364 where: short stacking energy: -100.502 Base-Backbone interact. energy: 0.649 local terms energy: -114.673068 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 10.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -344.159313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.159313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.019028 (E_RNA) where: Base-Base interactions energy: -259.467 where: short stacking energy: -93.715 Base-Backbone interact. energy: 0.391 local terms energy: -94.943243 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 9.860 (S_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: -402.539616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.539616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.467643 (E_RNA) where: Base-Base interactions energy: -296.032 where: short stacking energy: -107.127 Base-Backbone interact. energy: -0.171 local terms energy: -120.264329 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 13.928 (S_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: -353.616046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.616046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.262450 (E_RNA) where: Base-Base interactions energy: -266.682 where: short stacking energy: -87.030 Base-Backbone interact. energy: -0.274 local terms energy: -95.306787 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 8.646 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -410.204652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.204652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.339934 (E_RNA) where: Base-Base interactions energy: -299.208 where: short stacking energy: -105.426 Base-Backbone interact. energy: 0.115 local terms energy: -120.247026 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 9.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -332.502397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.502397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.489250 (E_RNA) where: Base-Base interactions energy: -254.754 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.401 local terms energy: -89.011144 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 10.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -387.451677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.451677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.844209 (E_RNA) where: Base-Base interactions energy: -294.074 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.445 local terms energy: -101.904238 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -2.312 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -466.978160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.978160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.486131 (E_RNA) where: Base-Base interactions energy: -353.822 where: short stacking energy: -120.932 Base-Backbone interact. energy: -0.294 local terms energy: -117.370188 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -392.551846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.551846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.510549 (E_RNA) where: Base-Base interactions energy: -287.679 where: short stacking energy: -79.983 Base-Backbone interact. energy: -0.809 local terms energy: -111.022619 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 6.959 (S_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: 4 Temperature: 1.000000 Total energy: -416.163761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.163761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.712451 (E_RNA) where: Base-Base interactions energy: -296.436 where: short stacking energy: -109.110 Base-Backbone interact. energy: -1.382 local terms energy: -126.894572 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -372.966743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.966743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.148353 (E_RNA) where: Base-Base interactions energy: -279.381 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.158 local terms energy: -106.741054 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 13.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -440.175086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.175086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.766448 (E_RNA) where: Base-Base interactions energy: -318.808 where: short stacking energy: -122.670 Base-Backbone interact. energy: 0.367 local terms energy: -131.326310 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 9.591 (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: 4 Temperature: 1.150000 Total energy: -387.526986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.526986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.829830 (E_RNA) where: Base-Base interactions energy: -285.592 where: short stacking energy: -95.414 Base-Backbone interact. energy: -0.146 local terms energy: -110.091372 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 8.303 (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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -430.231237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.231237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.707398 (E_RNA) where: Base-Base interactions energy: -313.932 where: short stacking energy: -110.166 Base-Backbone interact. energy: -0.900 local terms energy: -127.875634 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 12.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -387.631710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.631710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.687298 (E_RNA) where: Base-Base interactions energy: -303.190 where: short stacking energy: -98.477 Base-Backbone interact. energy: -0.778 local terms energy: -90.718746 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 7.056 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -416.611995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.611995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.427937 (E_RNA) where: Base-Base interactions energy: -318.440 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.740 local terms energy: -114.629449 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 16.816 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -381.660789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.660789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.460271 (E_RNA) where: Base-Base interactions energy: -294.346 where: short stacking energy: -102.540 Base-Backbone interact. energy: -0.392 local terms energy: -101.800775 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 14.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -472.308294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.308294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.969026 (E_RNA) where: Base-Base interactions energy: -348.769 where: short stacking energy: -117.933 Base-Backbone interact. energy: -1.073 local terms energy: -129.333962 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -450.370645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.370645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.143063 (E_RNA) where: Base-Base interactions energy: -325.522 where: short stacking energy: -98.754 Base-Backbone interact. energy: -0.492 local terms energy: -130.129183 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -382.485084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.485084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.713656 (E_RNA) where: Base-Base interactions energy: -273.919 where: short stacking energy: -88.963 Base-Backbone interact. energy: -0.189 local terms energy: -118.917589 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -488.668697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.668697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.891494 (E_RNA) where: Base-Base interactions energy: -380.004 where: short stacking energy: -136.056 Base-Backbone interact. energy: -0.761 local terms energy: -114.126263 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -372.048474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.048474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.092217 (E_RNA) where: Base-Base interactions energy: -276.201 where: short stacking energy: -87.156 Base-Backbone interact. energy: -0.739 local terms energy: -105.152723 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 10.044 (S_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: 5 Temperature: 1.150000 Total energy: -439.253262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.253262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.800263 (E_RNA) where: Base-Base interactions energy: -338.379 where: short stacking energy: -118.526 Base-Backbone interact. energy: 1.273 local terms energy: -109.017199 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 6.547 (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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -423.537628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.537628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.783719 (E_RNA) where: Base-Base interactions energy: -310.715 where: short stacking energy: -119.830 Base-Backbone interact. energy: 0.656 local terms energy: -120.724925 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -426.879307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.879307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.318329 (E_RNA) where: Base-Base interactions energy: -306.006 where: short stacking energy: -116.200 Base-Backbone interact. energy: -0.257 local terms energy: -131.055224 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -372.804307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.804307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.718717 (E_RNA) where: Base-Base interactions energy: -282.107 where: short stacking energy: -98.351 Base-Backbone interact. energy: 0.672 local terms energy: -102.283363 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 10.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -416.936341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.936341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.953444 (E_RNA) where: Base-Base interactions energy: -314.126 where: short stacking energy: -106.746 Base-Backbone interact. energy: -0.398 local terms energy: -114.429251 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 12.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -473.208055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.208055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.538054 (E_RNA) where: Base-Base interactions energy: -350.486 where: short stacking energy: -113.977 Base-Backbone interact. energy: -1.272 local terms energy: -128.171905 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -444.439861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.439861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.880573 (E_RNA) where: Base-Base interactions energy: -321.672 where: short stacking energy: -105.040 Base-Backbone interact. energy: 1.056 local terms energy: -132.265262 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -517.542427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.542427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.513398 (E_RNA) where: Base-Base interactions energy: -381.895 where: short stacking energy: -138.995 Base-Backbone interact. energy: -0.382 local terms energy: -141.236251 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 5.971 (S_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: -399.406957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.406957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.503497 (E_RNA) where: Base-Base interactions energy: -296.204 where: short stacking energy: -101.655 Base-Backbone interact. energy: -0.118 local terms energy: -109.987721 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -459.838423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.481031 (E_RNA) where: Base-Base interactions energy: -343.912 where: short stacking energy: -128.171 Base-Backbone interact. energy: 1.018 local terms energy: -127.966437 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 10.643 (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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -396.774490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.774490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.568388 (E_RNA) where: Base-Base interactions energy: -306.439 where: short stacking energy: -111.197 Base-Backbone interact. energy: 0.198 local terms energy: -104.440578 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 10.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -440.918436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.918436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.000117 (E_RNA) where: Base-Base interactions energy: -336.857 where: short stacking energy: -116.238 Base-Backbone interact. energy: -0.072 local terms energy: -108.070975 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 4.082 (S_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: 6 Temperature: 1.250000 Total energy: -464.714433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.714433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.918588 (E_RNA) where: Base-Base interactions energy: -337.053 where: short stacking energy: -133.796 Base-Backbone interact. energy: -0.166 local terms energy: -136.828174 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -458.841414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.841414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.853149 (E_RNA) where: Base-Base interactions energy: -345.676 where: short stacking energy: -134.208 Base-Backbone interact. energy: -0.654 local terms energy: -118.523483 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -395.443600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.443600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.622409 (E_RNA) where: Base-Base interactions energy: -297.601 where: short stacking energy: -107.871 Base-Backbone interact. energy: -1.275 local terms energy: -110.745884 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 14.179 (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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -472.337172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.337172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.646138 (E_RNA) where: Base-Base interactions energy: -361.367 where: short stacking energy: -112.748 Base-Backbone interact. energy: 0.413 local terms energy: -116.315362 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -524.990711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.990711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.200690 (E_RNA) where: Base-Base interactions energy: -391.837 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.555 local terms energy: -137.809116 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -434.681958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.681958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.922935 (E_RNA) where: Base-Base interactions energy: -318.024 where: short stacking energy: -113.803 Base-Backbone interact. energy: -0.211 local terms energy: -125.687315 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 9.241 (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: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -475.628192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.628192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.584829 (E_RNA) where: Base-Base interactions energy: -361.753 where: short stacking energy: -133.526 Base-Backbone interact. energy: -0.625 local terms energy: -122.207571 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 8.957 (S_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: 7 Temperature: 1.100000 Total energy: -417.507236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.507236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.572240 (E_RNA) where: Base-Base interactions energy: -306.786 where: short stacking energy: -88.808 Base-Backbone interact. energy: -0.074 local terms energy: -116.814473 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -452.174212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.174212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.111167 (E_RNA) where: Base-Base interactions energy: -331.235 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.062 local terms energy: -127.813757 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 6.937 (S_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: 7 Temperature: 1.200000 Total energy: -416.887494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.887494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.682661 (E_RNA) where: Base-Base interactions energy: -332.078 where: short stacking energy: -121.746 Base-Backbone interact. energy: -0.051 local terms energy: -90.553810 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -497.544797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.544797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.204461 (E_RNA) where: Base-Base interactions energy: -370.094 where: short stacking energy: -144.433 Base-Backbone interact. energy: -0.410 local terms energy: -130.700577 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 3.660 (S_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: 7 Temperature: 1.300000 Total energy: -454.942859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.942859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.915094 (E_RNA) where: Base-Base interactions energy: -344.045 where: short stacking energy: -129.831 Base-Backbone interact. energy: -0.176 local terms energy: -116.694300 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -410.676250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.676250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.855523 (E_RNA) where: Base-Base interactions energy: -295.726 where: short stacking energy: -109.982 Base-Backbone interact. energy: -0.174 local terms energy: -124.812891 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -525.892255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.892255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.216976 (E_RNA) where: Base-Base interactions energy: -397.958 where: short stacking energy: -150.655 Base-Backbone interact. energy: -1.135 local terms energy: -135.123564 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 8.325 (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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -477.375877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.375877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.135415 (E_RNA) where: Base-Base interactions energy: -348.261 where: short stacking energy: -115.975 Base-Backbone interact. energy: 0.105 local terms energy: -134.841786 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -517.134130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.134130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.066190 (E_RNA) where: Base-Base interactions energy: -380.847 where: short stacking energy: -142.987 Base-Backbone interact. energy: 0.226 local terms energy: -139.445666 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -431.627729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.627729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.386414 (E_RNA) where: Base-Base interactions energy: -319.743 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.004 local terms energy: -120.639154 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 8.759 (S_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: -469.749911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.749911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.053907 (E_RNA) where: Base-Base interactions energy: -341.846 where: short stacking energy: -127.848 Base-Backbone interact. energy: 0.423 local terms energy: -132.631134 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -385.557191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.557191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.956191 (E_RNA) where: Base-Base interactions energy: -287.389 where: short stacking energy: -101.483 Base-Backbone interact. energy: -0.826 local terms energy: -103.741005 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -481.266073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.266073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.298823 (E_RNA) where: Base-Base interactions energy: -354.711 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.143 local terms energy: -131.444501 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 5.033 (S_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: -440.413640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.413640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.617774 (E_RNA) where: Base-Base interactions energy: -331.647 where: short stacking energy: -109.472 Base-Backbone interact. energy: 0.225 local terms energy: -114.911101 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -511.570122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.570122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.611412 (E_RNA) where: Base-Base interactions energy: -386.786 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.003 local terms energy: -126.822443 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 2.041 (S_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: -392.905384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.905384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.256025 (E_RNA) where: Base-Base interactions energy: -304.264 where: short stacking energy: -109.919 Base-Backbone interact. energy: -0.964 local terms energy: -104.028837 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 16.351 (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: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -529.157450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.157450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.995520 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -142.878 Base-Backbone interact. energy: -1.239 local terms energy: -139.539405 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 7.838 (S_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: 9 Temperature: 0.950000 Total energy: -555.776478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.776478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.900926 (E_RNA) where: Base-Base interactions energy: -413.570 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.225 local terms energy: -143.105960 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -41.499 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -452.764663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.764663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.954727 (E_RNA) where: Base-Base interactions energy: -340.934 where: short stacking energy: -125.691 Base-Backbone interact. energy: 0.547 local terms energy: -123.567344 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 11.190 (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: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -465.767526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.767526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.656746 (E_RNA) where: Base-Base interactions energy: -348.827 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.184 local terms energy: -122.646449 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -428.172652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.172652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.500422 (E_RNA) where: Base-Base interactions energy: -319.761 where: short stacking energy: -97.375 Base-Backbone interact. energy: 2.395 local terms energy: -118.134515 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -502.935788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.935788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.035473 (E_RNA) where: Base-Base interactions energy: -372.261 where: short stacking energy: -137.772 Base-Backbone interact. energy: -0.951 local terms energy: -136.824131 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -386.760487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.760487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.070483 (E_RNA) where: Base-Base interactions energy: -289.310 where: short stacking energy: -89.618 Base-Backbone interact. energy: 2.709 local terms energy: -107.469451 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -567.003420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.003420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266635 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.198 local terms energy: -158.421687 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -452.377674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.377674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.856698 (E_RNA) where: Base-Base interactions energy: -342.146 where: short stacking energy: -126.555 Base-Backbone interact. energy: -0.081 local terms energy: -114.630110 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -414.324243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.324243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.080316 (E_RNA) where: Base-Base interactions energy: -308.143 where: short stacking energy: -113.678 Base-Backbone interact. energy: -0.061 local terms energy: -113.769417 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -567.609465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.609465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.401674 (E_RNA) where: Base-Base interactions energy: -419.423 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.337 local terms energy: -148.641358 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -43.886 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: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -513.129246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.129246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.051385 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -139.908 Base-Backbone interact. energy: -2.425 local terms energy: -132.059564 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 5.922 (S_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: -483.052729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.052729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.979401 (E_RNA) where: Base-Base interactions energy: -352.430 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.211 local terms energy: -139.337831 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 8.927 (S_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: 10 Temperature: 1.050000 Total energy: -480.049082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.049082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.339520 (E_RNA) where: Base-Base interactions energy: -359.162 where: short stacking energy: -128.978 Base-Backbone interact. energy: -0.408 local terms energy: -128.768713 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 8.290 (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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -513.952136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.952136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.961354 (E_RNA) where: Base-Base interactions energy: -377.798 where: short stacking energy: -137.866 Base-Backbone interact. energy: 0.596 local terms energy: -140.759638 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 4.009 (S_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: 10 Temperature: 1.150000 Total energy: -415.975811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.975811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.523040 (E_RNA) where: Base-Base interactions energy: -305.890 where: short stacking energy: -100.298 Base-Backbone interact. energy: -0.017 local terms energy: -116.616022 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -560.408169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.408169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.855979 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.007 local terms energy: -140.053803 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -46.603 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: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -378.422965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.422965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.576113 (E_RNA) where: Base-Base interactions energy: -278.504 where: short stacking energy: -102.889 Base-Backbone interact. energy: 1.101 local terms energy: -112.172483 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 11.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -413.347995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.347995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.562396 (E_RNA) where: Base-Base interactions energy: -306.239 where: short stacking energy: -121.566 Base-Backbone interact. energy: -0.303 local terms energy: -114.019727 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -449.579916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.579916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.982900 (E_RNA) where: Base-Base interactions energy: -348.736 where: short stacking energy: -115.534 Base-Backbone interact. energy: 2.572 local terms energy: -109.818366 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 6.403 (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: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -578.394604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.060078 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -148.701 Base-Backbone interact. energy: 0.990 local terms energy: -164.758575 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -41.109 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: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -525.250152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.250152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.861619 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -145.709 Base-Backbone interact. energy: -0.708 local terms energy: -126.428391 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -478.208162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.208162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.272331 (E_RNA) where: Base-Base interactions energy: -359.562 where: short stacking energy: -132.785 Base-Backbone interact. energy: -1.043 local terms energy: -125.667529 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 8.064 (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: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -515.619638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.619638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.676848 (E_RNA) where: Base-Base interactions energy: -386.958 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.837 local terms energy: -132.882249 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 5.057 (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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -462.379248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.379248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.370434 (E_RNA) where: Base-Base interactions energy: -345.819 where: short stacking energy: -123.801 Base-Backbone interact. energy: -0.681 local terms energy: -121.870644 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -574.250664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.250664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.649724 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.018 local terms energy: -145.647639 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -47.945 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: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -443.400978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.400978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.452005 (E_RNA) where: Base-Base interactions energy: -324.160 where: short stacking energy: -118.250 Base-Backbone interact. energy: -0.159 local terms energy: -131.133098 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 12.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -438.724703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.724703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.875674 (E_RNA) where: Base-Base interactions energy: -327.051 where: short stacking energy: -104.693 Base-Backbone interact. energy: -0.212 local terms energy: -118.612343 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -365.437223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.437223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.160850 (E_RNA) where: Base-Base interactions energy: -268.336 where: short stacking energy: -101.893 Base-Backbone interact. energy: -1.341 local terms energy: -106.484258 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 10.724 (S_DIST_RNA) chem. 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: -450.168118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.168118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.377262 (E_RNA) where: Base-Base interactions energy: -339.691 where: short stacking energy: -112.393 Base-Backbone interact. energy: -0.003 local terms energy: -116.683694 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -571.590575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.590575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114775 (E_RNA) where: Base-Base interactions energy: -416.531 where: short stacking energy: -153.466 Base-Backbone interact. energy: 0.069 local terms energy: -155.652516 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -524.543001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.543001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.687795 (E_RNA) where: Base-Base interactions energy: -390.733 where: short stacking energy: -147.984 Base-Backbone interact. energy: 0.888 local terms energy: -141.842961 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 7.145 (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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -529.155687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.155687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.821415 (E_RNA) where: Base-Base interactions energy: -390.793 where: short stacking energy: -135.423 Base-Backbone interact. energy: -0.063 local terms energy: -140.965619 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -484.845814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.845814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.124481 (E_RNA) where: Base-Base interactions energy: -375.210 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.785 local terms energy: -115.128654 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -588.293921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618249 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.004 local terms energy: -163.851048 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -464.373203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.373203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.855690 (E_RNA) where: Base-Base interactions energy: -346.115 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.047 local terms energy: -123.693307 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -438.787582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.787582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.220901 (E_RNA) where: Base-Base interactions energy: -334.608 where: short stacking energy: -116.189 Base-Backbone interact. energy: 0.407 local terms energy: -114.020556 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 9.433 (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: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -419.105711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.105711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.861469 (E_RNA) where: Base-Base interactions energy: -323.377 where: short stacking energy: -115.976 Base-Backbone interact. energy: -1.244 local terms energy: -104.240679 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -474.315627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.315627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.535561 (E_RNA) where: Base-Base interactions energy: -346.667 where: short stacking energy: -129.233 Base-Backbone interact. energy: -0.063 local terms energy: -132.804863 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -350.456215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.456215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.512383 (E_RNA) where: Base-Base interactions energy: -250.923 where: short stacking energy: -94.716 Base-Backbone interact. energy: 1.075 local terms energy: -111.467180 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 10.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -574.956786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.956786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.979297 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.290 local terms energy: -154.726248 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -42.613 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: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -528.047356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.047356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.768964 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -145.248 Base-Backbone interact. energy: -0.547 local terms energy: -139.625999 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -536.699993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.699993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.519219 (E_RNA) where: Base-Base interactions energy: -393.097 where: short stacking energy: -135.644 Base-Backbone interact. energy: -0.126 local terms energy: -147.296584 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. 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: -596.433760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.433760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282893 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.001 local terms energy: -168.950435 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -49.862 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: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -463.793396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.793396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.867720 (E_RNA) where: Base-Base interactions energy: -337.778 where: short stacking energy: -122.656 Base-Backbone interact. energy: -0.458 local terms energy: -135.631021 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 10.074 (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: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -461.308459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.308459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.894745 (E_RNA) where: Base-Base interactions energy: -348.036 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.175 local terms energy: -124.684091 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 11.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -431.443173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.443173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.606039 (E_RNA) where: Base-Base interactions energy: -325.400 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.729 local terms energy: -118.477151 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 13.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -509.289835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.289835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.579200 (E_RNA) where: Base-Base interactions energy: -375.111 where: short stacking energy: -143.352 Base-Backbone interact. energy: 1.146 local terms energy: -144.851780 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -408.176587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.176587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.852620 (E_RNA) where: Base-Base interactions energy: -321.140 where: short stacking energy: -123.132 Base-Backbone interact. energy: 0.639 local terms energy: -111.351837 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 23.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -354.204371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.204371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.735409 (E_RNA) where: Base-Base interactions energy: -257.182 where: short stacking energy: -98.173 Base-Backbone interact. energy: -0.189 local terms energy: -106.363921 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 9.531 (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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -567.258179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.258179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.876214 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.281 local terms energy: -149.415214 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -43.369 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: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -508.388050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.388050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.379326 (E_RNA) where: Base-Base interactions energy: -390.244 where: short stacking energy: -143.213 Base-Backbone interact. energy: -1.209 local terms energy: -119.925726 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -597.133863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.133863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884591 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.001 local terms energy: -167.665942 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.751 (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: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -538.414246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.414246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.915345 (E_RNA) where: Base-Base interactions energy: -396.522 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.077 local terms energy: -143.316484 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -475.147670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.147670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.054057 (E_RNA) where: Base-Base interactions energy: -353.532 where: short stacking energy: -123.891 Base-Backbone interact. energy: 1.095 local terms energy: -124.617158 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -33.197 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: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -458.930664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.930664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.861708 (E_RNA) where: Base-Base interactions energy: -345.339 where: short stacking energy: -116.298 Base-Backbone interact. energy: -0.793 local terms energy: -124.210519 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 8.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -554.598610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.598610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.626519 (E_RNA) where: Base-Base interactions energy: -404.792 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.003 local terms energy: -153.831058 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 4.028 (S_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: 14 Temperature: 1.250000 Total energy: -414.691489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.691489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.630051 (E_RNA) where: Base-Base interactions energy: -314.390 where: short stacking energy: -119.806 Base-Backbone interact. energy: 0.055 local terms energy: -110.294754 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 9.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -430.693323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.693323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.977755 (E_RNA) where: Base-Base interactions energy: -329.042 where: short stacking energy: -118.278 Base-Backbone interact. energy: -0.493 local terms energy: -116.442686 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 15.284 (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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -328.379021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.379021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.906954 (E_RNA) where: Base-Base interactions energy: -244.719 where: short stacking energy: -89.703 Base-Backbone interact. energy: -0.132 local terms energy: -99.056056 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 15.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -558.545729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.545729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.203412 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -147.160 Base-Backbone interact. energy: 0.135 local terms energy: -153.828007 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -610.873033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.873033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.276616 (E_RNA) where: Base-Base interactions energy: -447.148 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.005 local terms energy: -164.124414 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -51.882 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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -506.408646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.408646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.008372 (E_RNA) where: Base-Base interactions energy: -385.011 where: short stacking energy: -144.997 Base-Backbone interact. energy: 0.005 local terms energy: -124.002644 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -524.930963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.930963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.267386 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -144.436 Base-Backbone interact. energy: -0.365 local terms energy: -135.681101 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -484.255407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.255407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.429981 (E_RNA) where: Base-Base interactions energy: -356.864 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.026 local terms energy: -130.539266 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -32.446 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: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -571.455000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.455000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663203 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.001 local terms energy: -143.778119 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -453.205476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.205476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.721288 (E_RNA) where: Base-Base interactions energy: -352.720 where: short stacking energy: -139.624 Base-Backbone interact. energy: -0.666 local terms energy: -112.335499 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 12.516 (S_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: 15 Temperature: 1.250000 Total energy: -391.780359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.780359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.501110 (E_RNA) where: Base-Base interactions energy: -295.482 where: short stacking energy: -103.657 Base-Backbone interact. energy: -0.224 local terms energy: -104.794893 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -410.625833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.625833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.858546 (E_RNA) where: Base-Base interactions energy: -315.427 where: short stacking energy: -127.094 Base-Backbone interact. energy: -0.031 local terms energy: -105.400346 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -3.227 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 10.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -348.752723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.752723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.205282 (E_RNA) where: Base-Base interactions energy: -275.551 where: short stacking energy: -90.988 Base-Backbone interact. energy: -0.779 local terms energy: -85.875559 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 13.453 (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: 16 Temperature: 0.900000 Total energy: -616.373883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.373883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.586480 (E_RNA) where: Base-Base interactions energy: -446.240 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.002 local terms energy: -170.344623 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -50.769 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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -556.713638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.713638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.881465 (E_RNA) where: Base-Base interactions energy: -417.255 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.600 local terms energy: -142.026145 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -542.548150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.548150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.811623 (E_RNA) where: Base-Base interactions energy: -397.777 where: short stacking energy: -148.484 Base-Backbone interact. energy: -0.006 local terms energy: -147.028407 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -39.889 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: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -501.864086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.864086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.623753 (E_RNA) where: Base-Base interactions energy: -373.724 where: short stacking energy: -141.711 Base-Backbone interact. energy: 0.370 local terms energy: -131.269330 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -571.720358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.720358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.716017 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.157 local terms energy: -143.380872 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.996 (S_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: 16 Temperature: 1.150000 Total energy: -490.145126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.145126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.271451 (E_RNA) where: Base-Base interactions energy: -379.802 where: short stacking energy: -136.669 Base-Backbone interact. energy: -0.029 local terms energy: -114.440242 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 4.126 (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: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -446.772158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.772158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.560323 (E_RNA) where: Base-Base interactions energy: -322.059 where: short stacking energy: -122.451 Base-Backbone interact. energy: -1.612 local terms energy: -131.890062 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 8.788 (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: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -416.360436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.360436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.826436 (E_RNA) where: Base-Base interactions energy: -319.318 where: short stacking energy: -111.169 Base-Backbone interact. energy: 1.729 local terms energy: -106.236555 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -440.815071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.815071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.351767 (E_RNA) where: Base-Base interactions energy: -331.861 where: short stacking energy: -112.723 Base-Backbone interact. energy: 0.631 local terms energy: -117.121593 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -344.668723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.668723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.381024 (E_RNA) where: Base-Base interactions energy: -250.301 where: short stacking energy: -92.473 Base-Backbone interact. energy: 0.747 local terms energy: -107.826843 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 12.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -611.154116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.154116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.256076 (E_RNA) where: Base-Base interactions energy: -447.934 where: short stacking energy: -175.411 Base-Backbone interact. energy: -0.281 local terms energy: -164.206792 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -539.613634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.613634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.168128 (E_RNA) where: Base-Base interactions energy: -399.201 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.294 local terms energy: -142.673355 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 2.554 (S_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: 17 Temperature: 1.000000 Total energy: -547.106110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.106110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.321413 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.506 local terms energy: -149.127392 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -588.537570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.537570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.827600 (E_RNA) where: Base-Base interactions energy: -439.929 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.001 local terms energy: -148.898275 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -498.527203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.527203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.938485 (E_RNA) where: Base-Base interactions energy: -381.046 where: short stacking energy: -141.258 Base-Backbone interact. energy: -0.362 local terms energy: -123.529523 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -478.227002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.227002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.392753 (E_RNA) where: Base-Base interactions energy: -348.257 where: short stacking energy: -122.166 Base-Backbone interact. energy: -0.682 local terms energy: -134.454097 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 5.166 (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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -450.149934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.149934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.316275 (E_RNA) where: Base-Base interactions energy: -346.252 where: short stacking energy: -127.812 Base-Backbone interact. energy: -0.231 local terms energy: -110.832777 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -437.060789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.060789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.919920 (E_RNA) where: Base-Base interactions energy: -329.676 where: short stacking energy: -133.523 Base-Backbone interact. energy: 0.175 local terms energy: -119.418091 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 11.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -435.761858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.761858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.148683 (E_RNA) where: Base-Base interactions energy: -324.441 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.359 local terms energy: -119.348937 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -349.330583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.330583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.981621 (E_RNA) where: Base-Base interactions energy: -254.147 where: short stacking energy: -97.173 Base-Backbone interact. energy: -0.380 local terms energy: -104.454279 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -610.043788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.043788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.402998 (E_RNA) where: Base-Base interactions energy: -447.409 where: short stacking energy: -174.537 Base-Backbone interact. energy: -0.156 local terms energy: -162.837395 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -50.546 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: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -544.309192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.309192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.097756 (E_RNA) where: Base-Base interactions energy: -398.427 where: short stacking energy: -140.646 Base-Backbone interact. energy: -1.113 local terms energy: -145.558168 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -36.309 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: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -593.687682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.687682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.947055 (E_RNA) where: Base-Base interactions energy: -444.876 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.001 local terms energy: -149.069710 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -539.312008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.312008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.591332 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -148.999 Base-Backbone interact. energy: -0.201 local terms energy: -145.965938 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -41.656 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: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -482.078721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.078721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.744093 (E_RNA) where: Base-Base interactions energy: -349.832 where: short stacking energy: -125.742 Base-Backbone interact. energy: -0.447 local terms energy: -137.465056 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 5.665 (S_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: 18 Temperature: 1.150000 Total energy: -480.327184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.327184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.579008 (E_RNA) where: Base-Base interactions energy: -364.669 where: short stacking energy: -135.409 Base-Backbone interact. energy: -0.300 local terms energy: -123.609247 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -448.722757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.722757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.316712 (E_RNA) where: Base-Base interactions energy: -329.799 where: short stacking energy: -127.447 Base-Backbone interact. energy: -0.166 local terms energy: -129.351868 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 10.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -495.405963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.405963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.657116 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -139.010 Base-Backbone interact. energy: -0.064 local terms energy: -121.488404 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -435.844229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.844229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.450708 (E_RNA) where: Base-Base interactions energy: -330.298 where: short stacking energy: -117.520 Base-Backbone interact. energy: -2.494 local terms energy: -111.659271 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 8.606 (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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -384.914422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.914422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.948414 (E_RNA) where: Base-Base interactions energy: -288.955 where: short stacking energy: -107.595 Base-Backbone interact. energy: -0.235 local terms energy: -102.758045 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -615.900795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.900795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.173550 (E_RNA) where: Base-Base interactions energy: -452.859 where: short stacking energy: -178.350 Base-Backbone interact. energy: -0.000 local terms energy: -163.313903 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -52.374 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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -606.534936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.534936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.929521 (E_RNA) where: Base-Base interactions energy: -443.800 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.000 local terms energy: -163.128952 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -48.668 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: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -537.614853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.614853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.382441 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -150.685 Base-Backbone interact. energy: 0.027 local terms energy: -139.181103 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -532.899935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.899935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.012922 (E_RNA) where: Base-Base interactions energy: -402.150 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.360 local terms energy: -133.502786 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 3.113 (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: 19 Temperature: 1.100000 Total energy: -487.906342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.906342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.944031 (E_RNA) where: Base-Base interactions energy: -365.732 where: short stacking energy: -125.519 Base-Backbone interact. energy: -0.298 local terms energy: -128.913718 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -490.844246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.844246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.418555 (E_RNA) where: Base-Base interactions energy: -366.847 where: short stacking energy: -138.249 Base-Backbone interact. energy: -0.244 local terms energy: -127.327524 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -37.093 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: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -449.058824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.058824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.425814 (E_RNA) where: Base-Base interactions energy: -344.284 where: short stacking energy: -128.822 Base-Backbone interact. energy: 1.485 local terms energy: -112.626230 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -540.949903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.949903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.333330 (E_RNA) where: Base-Base interactions energy: -397.915 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.572 local terms energy: -142.846709 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -43.902 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: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -391.226516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.226516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.662329 (E_RNA) where: Base-Base interactions energy: -274.638 where: short stacking energy: -97.195 Base-Backbone interact. energy: -0.732 local terms energy: -123.292059 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -356.576553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.576553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.197347 (E_RNA) where: Base-Base interactions energy: -264.516 where: short stacking energy: -89.532 Base-Backbone interact. energy: -0.045 local terms energy: -100.636235 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -615.654722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.654722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.896918 (E_RNA) where: Base-Base interactions energy: -448.138 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.001 local terms energy: -168.382244 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -595.904525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.904525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.300689 (E_RNA) where: Base-Base interactions energy: -436.737 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.005 local terms energy: -159.558943 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -50.107 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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -551.625679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.625679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.175938 (E_RNA) where: Base-Base interactions energy: -419.083 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.481 local terms energy: -134.611344 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -540.925955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.925955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.613512 (E_RNA) where: Base-Base interactions energy: -394.927 where: short stacking energy: -143.580 Base-Backbone interact. energy: 1.503 local terms energy: -149.189232 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -504.692203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.692203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.401114 (E_RNA) where: Base-Base interactions energy: -388.571 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.333 local terms energy: -124.496822 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 8.709 (S_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: 20 Temperature: 1.150000 Total energy: -476.532699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.532699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.285446 (E_RNA) where: Base-Base interactions energy: -364.351 where: short stacking energy: -128.845 Base-Backbone interact. energy: -0.185 local terms energy: -119.749510 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 7.753 (S_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: 20 Temperature: 1.200000 Total energy: -543.666102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.666102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.016168 (E_RNA) where: Base-Base interactions energy: -402.505 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.195 local terms energy: -143.316025 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -450.296083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.296083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.064086 (E_RNA) where: Base-Base interactions energy: -329.299 where: short stacking energy: -123.178 Base-Backbone interact. energy: 2.599 local terms energy: -133.363718 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 9.768 (S_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: -388.152299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.152299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.743747 (E_RNA) where: Base-Base interactions energy: -279.012 where: short stacking energy: -95.694 Base-Backbone interact. energy: -0.103 local terms energy: -120.629334 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 11.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -386.114427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.114427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.311482 (E_RNA) where: Base-Base interactions energy: -291.965 where: short stacking energy: -103.758 Base-Backbone interact. energy: -0.544 local terms energy: -101.802679 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -610.216793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.216793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.251433 (E_RNA) where: Base-Base interactions energy: -451.232 where: short stacking energy: -178.623 Base-Backbone interact. energy: -0.002 local terms energy: -159.016762 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -51.227 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: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -608.717175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.717175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.221322 (E_RNA) where: Base-Base interactions energy: -446.050 where: short stacking energy: -176.168 Base-Backbone interact. energy: -0.004 local terms energy: -163.167644 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.982 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: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -567.008152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.008152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236543 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.351 local terms energy: -145.630145 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -538.287314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.287314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896259 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -157.471 Base-Backbone interact. energy: 0.142 local terms energy: -134.844838 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -492.082261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.082261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.012203 (E_RNA) where: Base-Base interactions energy: -361.348 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.294 local terms energy: -133.370574 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -36.055 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: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -543.289827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.289827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.492663 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.256 local terms energy: -147.129096 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -465.995667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.995667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.935392 (E_RNA) where: Base-Base interactions energy: -354.506 where: short stacking energy: -123.984 Base-Backbone interact. energy: -0.847 local terms energy: -112.581648 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -443.595264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.595264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.330210 (E_RNA) where: Base-Base interactions energy: -329.159 where: short stacking energy: -116.809 Base-Backbone interact. energy: -1.010 local terms energy: -122.161134 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -353.511533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.511533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.515350 (E_RNA) where: Base-Base interactions energy: -245.887 where: short stacking energy: -88.218 Base-Backbone interact. energy: -0.100 local terms energy: -118.528073 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 11.004 (S_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: 21 Temperature: 1.350000 Total energy: -401.421173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.421173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.426961 (E_RNA) where: Base-Base interactions energy: -306.237 where: short stacking energy: -92.832 Base-Backbone interact. energy: 1.773 local terms energy: -107.962654 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 11.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -613.640289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.640289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.852945 (E_RNA) where: Base-Base interactions energy: -444.337 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.002 local terms energy: -169.513658 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -51.207 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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -607.681670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.681670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.755104 (E_RNA) where: Base-Base interactions energy: -437.100 where: short stacking energy: -175.988 Base-Backbone interact. energy: -0.001 local terms energy: -171.653958 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -563.544053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.544053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.585180 (E_RNA) where: Base-Base interactions energy: -424.139 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.213 local terms energy: -142.233449 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -517.046422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.046422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.103478 (E_RNA) where: Base-Base interactions energy: -379.850 where: short stacking energy: -137.639 Base-Backbone interact. energy: -0.034 local terms energy: -138.219746 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 1.057 (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: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -559.994721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.994721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.601918 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.203 local terms energy: -143.686208 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -486.217219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.217219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.290234 (E_RNA) where: Base-Base interactions energy: -363.006 where: short stacking energy: -138.215 Base-Backbone interact. energy: -0.330 local terms energy: -127.954286 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 5.073 (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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -440.784496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.784496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.748997 (E_RNA) where: Base-Base interactions energy: -331.470 where: short stacking energy: -119.870 Base-Backbone interact. energy: -0.348 local terms energy: -120.931699 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 11.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -463.754362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.754362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.902866 (E_RNA) where: Base-Base interactions energy: -329.009 where: short stacking energy: -124.586 Base-Backbone interact. energy: -0.839 local terms energy: -141.054599 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -446.989164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.989164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.383213 (E_RNA) where: Base-Base interactions energy: -337.895 where: short stacking energy: -127.373 Base-Backbone interact. energy: 0.573 local terms energy: -116.060940 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -363.558455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.558455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.666067 (E_RNA) where: Base-Base interactions energy: -276.326 where: short stacking energy: -102.156 Base-Backbone interact. energy: -0.338 local terms energy: -101.001475 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 14.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -616.178977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.178977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.302470 (E_RNA) where: Base-Base interactions energy: -453.669 where: short stacking energy: -173.330 Base-Backbone interact. energy: -0.001 local terms energy: -162.632513 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -606.229520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.229520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.583609 (E_RNA) where: Base-Base interactions energy: -437.854 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.691 local terms energy: -168.038180 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -567.527484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.527484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.990756 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.968 local terms energy: -147.988280 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 4.463 (S_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: 23 Temperature: 1.050000 Total energy: -577.251344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.251344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.912921 (E_RNA) where: Base-Base interactions energy: -421.074 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.116 local terms energy: -156.722725 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -517.084819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.084819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.720487 (E_RNA) where: Base-Base interactions energy: -389.430 where: short stacking energy: -155.543 Base-Backbone interact. energy: 0.142 local terms energy: -131.481237 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 3.636 (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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -477.037973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.037973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.892183 (E_RNA) where: Base-Base interactions energy: -357.827 where: short stacking energy: -134.850 Base-Backbone interact. energy: -0.934 local terms energy: -125.131159 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -443.193014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.193014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.327031 (E_RNA) where: Base-Base interactions energy: -328.560 where: short stacking energy: -115.310 Base-Backbone interact. energy: 0.656 local terms energy: -124.423120 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 9.134 (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: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -470.462824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.462824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.090408 (E_RNA) where: Base-Base interactions energy: -358.793 where: short stacking energy: -124.330 Base-Backbone interact. energy: 1.395 local terms energy: -113.692684 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -28.532 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: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -428.687707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.687707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.510652 (E_RNA) where: Base-Base interactions energy: -323.257 where: short stacking energy: -114.999 Base-Backbone interact. energy: 7.449 local terms energy: -118.702041 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -387.738366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.738366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.548126 (E_RNA) where: Base-Base interactions energy: -286.736 where: short stacking energy: -105.050 Base-Backbone interact. energy: -0.179 local terms energy: -110.633369 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -615.714950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.714950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.094672 (E_RNA) where: Base-Base interactions energy: -448.067 where: short stacking energy: -176.445 Base-Backbone interact. energy: -0.000 local terms energy: -168.027285 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -613.361733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.361733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.600872 (E_RNA) where: Base-Base interactions energy: -444.087 where: short stacking energy: -173.930 Base-Backbone interact. energy: -0.041 local terms energy: -169.473455 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -582.938121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834230 (E_RNA) where: Base-Base interactions energy: -433.933 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.025 local terms energy: -149.876687 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -45.659 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: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -574.926185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.926185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.293326 (E_RNA) where: Base-Base interactions energy: -436.517 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.936 local terms energy: -137.840597 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -520.307815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.307815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.915458 (E_RNA) where: Base-Base interactions energy: -385.117 where: short stacking energy: -134.199 Base-Backbone interact. energy: -0.142 local terms energy: -135.656510 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -456.202610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.202610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.363918 (E_RNA) where: Base-Base interactions energy: -340.472 where: short stacking energy: -128.303 Base-Backbone interact. energy: -0.061 local terms energy: -122.830977 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 7.161 (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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -438.559003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.559003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.520706 (E_RNA) where: Base-Base interactions energy: -333.009 where: short stacking energy: -125.219 Base-Backbone interact. energy: -0.909 local terms energy: -114.602070 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 9.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -472.755868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.755868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.565205 (E_RNA) where: Base-Base interactions energy: -364.508 where: short stacking energy: -132.677 Base-Backbone interact. energy: 1.554 local terms energy: -111.611068 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -416.141304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.141304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.136969 (E_RNA) where: Base-Base interactions energy: -302.231 where: short stacking energy: -107.980 Base-Backbone interact. energy: 1.183 local terms energy: -127.088345 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 11.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -445.818361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.818361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.016601 (E_RNA) where: Base-Base interactions energy: -331.472 where: short stacking energy: -113.996 Base-Backbone interact. energy: 5.314 local terms energy: -124.859060 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -612.086791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.086791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.188911 (E_RNA) where: Base-Base interactions energy: -448.937 where: short stacking energy: -175.907 Base-Backbone interact. energy: -0.007 local terms energy: -163.382908 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -604.850901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.850901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.115298 (E_RNA) where: Base-Base interactions energy: -440.913 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.001 local terms energy: -164.201294 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.654 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: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -580.798385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.798385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.466077 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.122 local terms energy: -155.287566 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -570.909999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.909999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.209897 (E_RNA) where: Base-Base interactions energy: -426.346 where: short stacking energy: -161.127 Base-Backbone interact. energy: -1.631 local terms energy: -143.233204 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -513.566652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.566652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.100479 (E_RNA) where: Base-Base interactions energy: -380.627 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.129 local terms energy: -137.344246 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -470.558943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.558943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.732879 (E_RNA) where: Base-Base interactions energy: -349.421 where: short stacking energy: -120.588 Base-Backbone interact. energy: -0.039 local terms energy: -123.273530 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 2.174 (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: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -437.559111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.559111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.692682 (E_RNA) where: Base-Base interactions energy: -332.365 where: short stacking energy: -118.884 Base-Backbone interact. energy: -0.098 local terms energy: -108.229518 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 3.134 (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: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -482.523610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.523610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.986916 (E_RNA) where: Base-Base interactions energy: -364.134 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.274 local terms energy: -119.578133 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -398.688739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.688739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.053348 (E_RNA) where: Base-Base interactions energy: -312.867 where: short stacking energy: -111.452 Base-Backbone interact. energy: -0.896 local terms energy: -92.290810 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -449.492769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.492769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.619133 (E_RNA) where: Base-Base interactions energy: -339.923 where: short stacking energy: -118.071 Base-Backbone interact. energy: 0.145 local terms energy: -114.841139 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -610.625366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.625366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.172557 (E_RNA) where: Base-Base interactions energy: -453.778 where: short stacking energy: -176.260 Base-Backbone interact. energy: -0.588 local terms energy: -156.819493 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.547 (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: 26 Temperature: 0.950000 Total energy: -602.914514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.914514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.331737 (E_RNA) where: Base-Base interactions energy: -441.006 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.046 local terms energy: -162.522518 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.417 (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: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -588.145036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.145036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463721 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.804 local terms energy: -156.529463 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -47.612 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: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -565.236923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.236923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.014563 (E_RNA) where: Base-Base interactions energy: -421.032 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.649 local terms energy: -144.333154 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -47.659 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: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -525.647350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.647350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.406656 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -140.880 Base-Backbone interact. energy: 0.722 local terms energy: -133.972093 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -38.414 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: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -457.757193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.757193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.180523 (E_RNA) where: Base-Base interactions energy: -343.986 where: short stacking energy: -119.165 Base-Backbone interact. energy: 0.075 local terms energy: -123.269797 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 9.423 (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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -508.571836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.571836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.169985 (E_RNA) where: Base-Base interactions energy: -381.179 where: short stacking energy: -134.992 Base-Backbone interact. energy: -0.706 local terms energy: -128.284345 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 1.598 (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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -437.367957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.367957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.099939 (E_RNA) where: Base-Base interactions energy: -328.446 where: short stacking energy: -124.827 Base-Backbone interact. energy: -0.202 local terms energy: -120.147554 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.695 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -452.993454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.993454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.465390 (E_RNA) where: Base-Base interactions energy: -339.195 where: short stacking energy: -118.366 Base-Backbone interact. energy: 10.126 local terms energy: -126.395735 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 2.472 (S_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: 26 Temperature: 1.350000 Total energy: -434.024187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.024187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.893030 (E_RNA) where: Base-Base interactions energy: -335.029 where: short stacking energy: -119.292 Base-Backbone interact. energy: 3.362 local terms energy: -109.226757 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 6.869 (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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -616.353271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.353271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.599424 (E_RNA) where: Base-Base interactions energy: -455.657 where: short stacking energy: -175.418 Base-Backbone interact. energy: -0.001 local terms energy: -161.370504 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -611.339340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.339340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.734935 (E_RNA) where: Base-Base interactions energy: -441.836 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.001 local terms energy: -170.936477 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -588.089187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.291727 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.341 local terms energy: -152.435489 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -47.755 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: 27 Temperature: 1.050000 Total energy: -571.468602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.468602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.928746 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -173.179 Base-Backbone interact. energy: -0.059 local terms energy: -137.106591 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -46.983 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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -524.971100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.971100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.965338 (E_RNA) where: Base-Base interactions energy: -389.811 where: short stacking energy: -146.853 Base-Backbone interact. energy: 1.004 local terms energy: -137.158251 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -38.767 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: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -531.799487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.799487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.589345 (E_RNA) where: Base-Base interactions energy: -384.734 where: short stacking energy: -143.638 Base-Backbone interact. energy: -1.080 local terms energy: -147.327446 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -463.609095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.609095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.099141 (E_RNA) where: Base-Base interactions energy: -345.325 where: short stacking energy: -130.032 Base-Backbone interact. energy: -0.637 local terms energy: -127.136619 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 9.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -445.907535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.907535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.699039 (E_RNA) where: Base-Base interactions energy: -335.058 where: short stacking energy: -127.398 Base-Backbone interact. energy: 0.363 local terms energy: -124.004657 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 12.792 (S_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: 27 Temperature: 1.300000 Total energy: -447.015900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.015900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.634101 (E_RNA) where: Base-Base interactions energy: -337.032 where: short stacking energy: -116.072 Base-Backbone interact. energy: -0.184 local terms energy: -116.418102 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 6.618 (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: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -418.023327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.023327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.279358 (E_RNA) where: Base-Base interactions energy: -323.800 where: short stacking energy: -112.578 Base-Backbone interact. energy: -0.186 local terms energy: -100.293264 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -611.367612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.367612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.880100 (E_RNA) where: Base-Base interactions energy: -446.910 where: short stacking energy: -174.195 Base-Backbone interact. energy: -0.244 local terms energy: -167.020981 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -605.002393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.002393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.272882 (E_RNA) where: Base-Base interactions energy: -448.053 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.279 local terms energy: -156.940969 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -49.830 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: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -580.989670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.989670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323691 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.002 local terms energy: -151.992163 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -45.109 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: 28 Temperature: 1.050000 Total energy: -572.350792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426946 (E_RNA) where: Base-Base interactions energy: -423.889 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.331 local terms energy: -148.207121 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -553.425483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.425483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.097899 (E_RNA) where: Base-Base interactions energy: -409.679 where: short stacking energy: -154.655 Base-Backbone interact. energy: -1.031 local terms energy: -143.388139 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -522.689048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.689048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.324996 (E_RNA) where: Base-Base interactions energy: -393.281 where: short stacking energy: -137.308 Base-Backbone interact. energy: -0.306 local terms energy: -131.737794 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -444.386170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.386170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.804143 (E_RNA) where: Base-Base interactions energy: -332.702 where: short stacking energy: -119.416 Base-Backbone interact. energy: -0.580 local terms energy: -118.142246 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -473.896509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.896509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.430244 (E_RNA) where: Base-Base interactions energy: -351.017 where: short stacking energy: -120.850 Base-Backbone interact. energy: 1.143 local terms energy: -130.555942 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 6.534 (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: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -437.870465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.870465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.132123 (E_RNA) where: Base-Base interactions energy: -312.972 where: short stacking energy: -113.916 Base-Backbone interact. energy: -1.003 local terms energy: -127.157352 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -465.201518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.201518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.368326 (E_RNA) where: Base-Base interactions energy: -346.322 where: short stacking energy: -123.592 Base-Backbone interact. energy: -0.203 local terms energy: -124.842956 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -608.829702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.829702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.597435 (E_RNA) where: Base-Base interactions energy: -443.495 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.010 local terms energy: -166.092266 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -609.700164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.700164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.913699 (E_RNA) where: Base-Base interactions energy: -446.359 where: short stacking energy: -172.233 Base-Backbone interact. energy: -0.001 local terms energy: -163.700294 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -591.259022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.259022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.680272 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.033 local terms energy: -159.653546 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -557.567069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.439827 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.530 local terms energy: -136.906452 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -568.026622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.026622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.535191 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.284 local terms energy: -147.414917 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -511.908365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.908365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.480146 (E_RNA) where: Base-Base interactions energy: -383.065 where: short stacking energy: -140.683 Base-Backbone interact. energy: -0.814 local terms energy: -132.601384 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 4.572 (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: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -457.183238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.183238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.288060 (E_RNA) where: Base-Base interactions energy: -335.296 where: short stacking energy: -108.111 Base-Backbone interact. energy: -1.297 local terms energy: -128.229550 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -464.525011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.525011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.886269 (E_RNA) where: Base-Base interactions energy: -340.978 where: short stacking energy: -122.954 Base-Backbone interact. energy: 0.395 local terms energy: -129.303870 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -459.574769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.574769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.168307 (E_RNA) where: Base-Base interactions energy: -346.785 where: short stacking energy: -119.682 Base-Backbone interact. energy: -0.747 local terms energy: -116.636656 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -450.453319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.453319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.945354 (E_RNA) where: Base-Base interactions energy: -334.997 where: short stacking energy: -137.939 Base-Backbone interact. energy: -1.012 local terms energy: -124.936581 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 10.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -611.140332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.140332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.610455 (E_RNA) where: Base-Base interactions energy: -449.268 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.530 local terms energy: -161.813323 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -613.953602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.953602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.978269 (E_RNA) where: Base-Base interactions energy: -448.830 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.003 local terms energy: -165.145181 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -588.784809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.784809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157693 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -166.165 Base-Backbone interact. energy: 0.532 local terms energy: -152.789367 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.727 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: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -552.895397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.895397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.297601 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -155.103 Base-Backbone interact. energy: 0.611 local terms energy: -134.631112 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -38.861 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: 30 Temperature: 1.100000 Total energy: -561.075251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.075251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.561870 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -147.457 Base-Backbone interact. energy: -0.107 local terms energy: -152.390920 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -528.230451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.230451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.031300 (E_RNA) where: Base-Base interactions energy: -392.756 where: short stacking energy: -142.962 Base-Backbone interact. energy: 4.734 local terms energy: -141.009927 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -37.060 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: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -491.479041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.479041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.658545 (E_RNA) where: Base-Base interactions energy: -371.799 where: short stacking energy: -127.960 Base-Backbone interact. energy: 1.881 local terms energy: -126.740970 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 5.180 (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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -420.514514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.514514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.095834 (E_RNA) where: Base-Base interactions energy: -308.200 where: short stacking energy: -112.797 Base-Backbone interact. energy: -0.026 local terms energy: -126.723621 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 12.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -464.006439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.006439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.066555 (E_RNA) where: Base-Base interactions energy: -352.735 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.376 local terms energy: -123.191114 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 11.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -416.820434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.820434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.830888 (E_RNA) where: Base-Base interactions energy: -301.697 where: short stacking energy: -117.055 Base-Backbone interact. energy: -0.406 local terms energy: -122.728440 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 8.010 (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: 31 Temperature: 0.900000 Total energy: -613.808388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.808388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.241672 (E_RNA) where: Base-Base interactions energy: -445.081 where: short stacking energy: -174.505 Base-Backbone interact. energy: -0.001 local terms energy: -169.159573 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -49.084 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: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -609.466457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.466457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.718132 (E_RNA) where: Base-Base interactions energy: -448.638 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.001 local terms energy: -161.079055 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -583.849996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.849996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.053305 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.082 local terms energy: -147.792999 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -564.143324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.143324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.519238 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.304 local terms energy: -144.319334 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -530.780492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.780492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.497422 (E_RNA) where: Base-Base interactions energy: -408.765 where: short stacking energy: -147.505 Base-Backbone interact. energy: 1.925 local terms energy: -127.657722 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 3.717 (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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -535.075659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.075659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.621626 (E_RNA) where: Base-Base interactions energy: -392.097 where: short stacking energy: -144.095 Base-Backbone interact. energy: 0.178 local terms energy: -144.702322 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -486.908635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.908635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.239006 (E_RNA) where: Base-Base interactions energy: -361.731 where: short stacking energy: -131.027 Base-Backbone interact. energy: -0.318 local terms energy: -131.189893 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 6.330 (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: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -465.476273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.476273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.095476 (E_RNA) where: Base-Base interactions energy: -355.439 where: short stacking energy: -141.129 Base-Backbone interact. energy: -0.371 local terms energy: -118.271478 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -426.696616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.696616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.673104 (E_RNA) where: Base-Base interactions energy: -319.438 where: short stacking energy: -126.967 Base-Backbone interact. energy: -0.564 local terms energy: -121.871264 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 14.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -414.810317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.810317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.562970 (E_RNA) where: Base-Base interactions energy: -311.323 where: short stacking energy: -113.514 Base-Backbone interact. energy: -0.147 local terms energy: -115.092677 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 11.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -615.331814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.331814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.728273 (E_RNA) where: Base-Base interactions energy: -448.821 where: short stacking energy: -173.341 Base-Backbone interact. energy: -0.001 local terms energy: -167.568831 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.396 (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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -608.236361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.236361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.384272 (E_RNA) where: Base-Base interactions energy: -442.800 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.002 local terms energy: -165.583132 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -573.952882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.952882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.982321 (E_RNA) where: Base-Base interactions energy: -421.474 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.257 local terms energy: -152.251401 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -590.615159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.615159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.674067 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.589 local terms energy: -152.885573 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -538.348623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.348623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.691975 (E_RNA) where: Base-Base interactions energy: -397.561 where: short stacking energy: -147.314 Base-Backbone interact. energy: -0.344 local terms energy: -141.786875 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -39.379 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: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -547.111834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.111834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.226448 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -149.878 Base-Backbone interact. energy: 3.355 local terms energy: -142.486391 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -468.250058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.250058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.429144 (E_RNA) where: Base-Base interactions energy: -344.504 where: short stacking energy: -130.982 Base-Backbone interact. energy: -0.341 local terms energy: -132.584693 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -482.978830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.978830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.032315 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -138.559 Base-Backbone interact. energy: 6.094 local terms energy: -117.370209 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -412.309957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.309957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.228519 (E_RNA) where: Base-Base interactions energy: -312.695 where: short stacking energy: -118.978 Base-Backbone interact. energy: 6.701 local terms energy: -120.556741 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 12.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -415.326381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.326381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.652526 (E_RNA) where: Base-Base interactions energy: -316.346 where: short stacking energy: -114.218 Base-Backbone interact. energy: -0.505 local terms energy: -112.801378 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 14.326 (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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -611.082009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.082009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.228382 (E_RNA) where: Base-Base interactions energy: -454.820 where: short stacking energy: -177.626 Base-Backbone interact. energy: -0.045 local terms energy: -156.363780 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -575.941332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.941332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.041941 (E_RNA) where: Base-Base interactions energy: -428.602 where: short stacking energy: -161.313 Base-Backbone interact. energy: -1.325 local terms energy: -146.115285 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -600.188320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.188320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.276439 (E_RNA) where: Base-Base interactions energy: -441.610 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.002 local terms energy: -158.663703 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -50.748 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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -549.652396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.652396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.934997 (E_RNA) where: Base-Base interactions energy: -412.925 where: short stacking energy: -160.543 Base-Backbone interact. energy: 0.202 local terms energy: -138.211935 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 1.283 (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: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -580.678986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.678986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.999902 (E_RNA) where: Base-Base interactions energy: -432.864 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.044 local terms energy: -148.091574 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -46.341 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: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -533.298709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.298709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.413723 (E_RNA) where: Base-Base interactions energy: -395.531 where: short stacking energy: -142.172 Base-Backbone interact. energy: 4.142 local terms energy: -143.024637 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -483.132178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.132178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.396127 (E_RNA) where: Base-Base interactions energy: -358.219 where: short stacking energy: -139.941 Base-Backbone interact. energy: -0.399 local terms energy: -132.581387 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -451.096451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.096451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.287706 (E_RNA) where: Base-Base interactions energy: -350.984 where: short stacking energy: -118.549 Base-Backbone interact. energy: 1.522 local terms energy: -105.826365 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -426.202135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.202135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.113499 (E_RNA) where: Base-Base interactions energy: -311.378 where: short stacking energy: -115.457 Base-Backbone interact. energy: -1.432 local terms energy: -120.303543 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -425.678848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.678848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.078513 (E_RNA) where: Base-Base interactions energy: -323.951 where: short stacking energy: -122.871 Base-Backbone interact. energy: -0.321 local terms energy: -106.805621 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -616.491921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.491921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.881571 (E_RNA) where: Base-Base interactions energy: -450.375 where: short stacking energy: -175.156 Base-Backbone interact. energy: -0.003 local terms energy: -166.503811 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -579.568653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.568653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.972998 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.335 local terms energy: -149.422767 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -43.611 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: 34 Temperature: 1.000000 Total energy: -554.201228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.201228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.634690 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -154.136 Base-Backbone interact. energy: 0.838 local terms energy: -143.426413 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -40.058 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: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -591.752556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.752556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.904821 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.002 local terms energy: -153.688618 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -585.065553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.065553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.407264 (E_RNA) where: Base-Base interactions energy: -436.057 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.001 local terms energy: -149.349120 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -536.404870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.404870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.322721 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -148.285 Base-Backbone interact. energy: 0.639 local terms energy: -132.720423 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -38.170 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: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -469.911630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.911630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.471658 (E_RNA) where: Base-Base interactions energy: -357.545 where: short stacking energy: -132.709 Base-Backbone interact. energy: -0.978 local terms energy: -119.948879 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 8.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -467.893504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.893504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.794658 (E_RNA) where: Base-Base interactions energy: -347.511 where: short stacking energy: -122.248 Base-Backbone interact. energy: -0.261 local terms energy: -122.022204 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -434.443092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.443092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.907386 (E_RNA) where: Base-Base interactions energy: -334.402 where: short stacking energy: -120.832 Base-Backbone interact. energy: 5.308 local terms energy: -109.812830 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -426.889229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.889229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.575667 (E_RNA) where: Base-Base interactions energy: -311.641 where: short stacking energy: -107.972 Base-Backbone interact. energy: -0.039 local terms energy: -118.895923 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 3.686 (S_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: 35 Temperature: 0.900000 Total energy: -613.743246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.743246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.976494 (E_RNA) where: Base-Base interactions energy: -451.642 where: short stacking energy: -175.495 Base-Backbone interact. energy: -0.001 local terms energy: -162.333496 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -573.699489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.699489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174378 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.430 local terms energy: -141.559881 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -43.068 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: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -554.970254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.970254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.696595 (E_RNA) where: Base-Base interactions energy: -405.386 where: short stacking energy: -152.511 Base-Backbone interact. energy: 1.161 local terms energy: -151.471413 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -40.023 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -593.560544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.792851 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.127 local terms energy: -159.519747 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -582.763278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.763278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160428 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.292 local terms energy: -154.204864 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -542.797212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.797212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.146328 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -146.890 Base-Backbone interact. energy: 4.295 local terms energy: -141.825946 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -41.012 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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -486.326455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.326455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.069146 (E_RNA) where: Base-Base interactions energy: -371.341 where: short stacking energy: -137.626 Base-Backbone interact. energy: 1.534 local terms energy: -123.408891 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -470.481688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.481688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.990930 (E_RNA) where: Base-Base interactions energy: -343.288 where: short stacking energy: -123.008 Base-Backbone interact. energy: 0.633 local terms energy: -131.335824 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -421.675072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.675072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.388213 (E_RNA) where: Base-Base interactions energy: -318.259 where: short stacking energy: -110.798 Base-Backbone interact. energy: 0.115 local terms energy: -106.244302 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -404.902594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.902594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.495479 (E_RNA) where: Base-Base interactions energy: -307.738 where: short stacking energy: -119.398 Base-Backbone interact. energy: 1.475 local terms energy: -112.233028 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 13.593 (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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -571.022375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.022375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.463621 (E_RNA) where: Base-Base interactions energy: -420.348 where: short stacking energy: -154.116 Base-Backbone interact. energy: -0.041 local terms energy: -151.074526 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -618.055571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.055571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.235795 (E_RNA) where: Base-Base interactions energy: -449.509 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.004 local terms energy: -168.722879 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -590.279797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.279797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676733 (E_RNA) where: Base-Base interactions energy: -436.196 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.014 local terms energy: -154.467676 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -545.035284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.035284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.117416 (E_RNA) where: Base-Base interactions energy: -402.901 where: short stacking energy: -149.457 Base-Backbone interact. energy: 0.124 local terms energy: -144.439715 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -594.002856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.002856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.114149 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.002 local terms energy: -153.878984 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.577 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: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -540.784215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.784215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.629924 (E_RNA) where: Base-Base interactions energy: -404.006 where: short stacking energy: -147.719 Base-Backbone interact. energy: 1.677 local terms energy: -140.941817 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -485.902802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.902802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.513852 (E_RNA) where: Base-Base interactions energy: -370.572 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.291 local terms energy: -121.894871 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -438.771610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.771610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.086140 (E_RNA) where: Base-Base interactions energy: -336.429 where: short stacking energy: -113.571 Base-Backbone interact. energy: 2.745 local terms energy: -108.402237 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 3.315 (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: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -428.947809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.947809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.318204 (E_RNA) where: Base-Base interactions energy: -319.272 where: short stacking energy: -125.142 Base-Backbone interact. energy: 1.940 local terms energy: -121.985748 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 10.370 (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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -425.914066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.914066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.444005 (E_RNA) where: Base-Base interactions energy: -326.347 where: short stacking energy: -106.640 Base-Backbone interact. energy: 2.047 local terms energy: -104.143344 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -574.755224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.755224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.651280 (E_RNA) where: Base-Base interactions energy: -430.482 where: short stacking energy: -165.959 Base-Backbone interact. energy: 0.269 local terms energy: -147.437612 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 2.896 (S_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: 37 Temperature: 0.950000 Total energy: -606.569811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.569811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.830568 (E_RNA) where: Base-Base interactions energy: -446.514 where: short stacking energy: -175.888 Base-Backbone interact. energy: -0.002 local terms energy: -160.314353 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -600.944559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.944559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.157620 (E_RNA) where: Base-Base interactions energy: -436.907 where: short stacking energy: -175.830 Base-Backbone interact. energy: -0.000 local terms energy: -164.250827 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -593.871159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.871159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.560344 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.001 local terms energy: -163.694172 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -541.422422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.422422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.571184 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -149.912 Base-Backbone interact. energy: -0.237 local terms energy: -134.102059 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -533.438492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.438492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.153634 (E_RNA) where: Base-Base interactions energy: -395.777 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.895 local terms energy: -137.482240 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -42.239 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: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -477.791976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.791976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.594045 (E_RNA) where: Base-Base interactions energy: -362.242 where: short stacking energy: -135.626 Base-Backbone interact. energy: -1.071 local terms energy: -125.353528 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 10.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -454.345009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.345009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.112287 (E_RNA) where: Base-Base interactions energy: -343.970 where: short stacking energy: -116.497 Base-Backbone interact. energy: -0.465 local terms energy: -112.677919 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -420.345196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.345196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.679726 (E_RNA) where: Base-Base interactions energy: -324.274 where: short stacking energy: -122.311 Base-Backbone interact. energy: -0.599 local terms energy: -110.806848 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 15.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -392.242676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.242676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.683025 (E_RNA) where: Base-Base interactions energy: -289.010 where: short stacking energy: -101.625 Base-Backbone interact. energy: -0.537 local terms energy: -111.136403 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -607.402138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.402138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.884150 (E_RNA) where: Base-Base interactions energy: -445.740 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.128 local terms energy: -162.016678 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -47.431 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: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -572.557440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.557440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.983958 (E_RNA) where: Base-Base interactions energy: -422.878 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.873 local terms energy: -149.233125 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -45.370 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -607.745761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.745761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.097021 (E_RNA) where: Base-Base interactions energy: -442.602 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.006 local terms energy: -165.488914 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -595.645541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.645541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675166 (E_RNA) where: Base-Base interactions energy: -435.691 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.000 local terms energy: -159.983707 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.970 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: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -525.953955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.953955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.387339 (E_RNA) where: Base-Base interactions energy: -392.638 where: short stacking energy: -145.784 Base-Backbone interact. energy: 1.601 local terms energy: -135.350599 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -512.203149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.203149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.765236 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -133.832 Base-Backbone interact. energy: -0.333 local terms energy: -139.793726 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -484.270932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.270932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.654235 (E_RNA) where: Base-Base interactions energy: -367.214 where: short stacking energy: -135.965 Base-Backbone interact. energy: 0.531 local terms energy: -125.164634 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -461.205256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.205256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.764320 (E_RNA) where: Base-Base interactions energy: -329.320 where: short stacking energy: -110.311 Base-Backbone interact. energy: -0.472 local terms energy: -133.972687 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -422.803448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.803448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.723656 (E_RNA) where: Base-Base interactions energy: -313.959 where: short stacking energy: -112.290 Base-Backbone interact. energy: -0.616 local terms energy: -117.149236 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -395.474495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.474495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.068411 (E_RNA) where: Base-Base interactions energy: -301.769 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.354 local terms energy: -98.944910 where: bonds (distance) C4'-P energy: -4.696 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -604.024442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.024442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.129446 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.000 local terms energy: -163.655193 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -584.987822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.987822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.154273 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.443 local terms energy: -153.658165 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -45.159 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: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -590.553177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.553177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.880555 (E_RNA) where: Base-Base interactions energy: -440.460 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.024 local terms energy: -150.397185 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -51.373 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -589.334045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.334045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.485935 (E_RNA) where: Base-Base interactions energy: -428.666 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.001 local terms energy: -160.818250 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -536.199734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.199734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.972137 (E_RNA) where: Base-Base interactions energy: -401.304 where: short stacking energy: -149.252 Base-Backbone interact. energy: 0.854 local terms energy: -136.576258 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -527.599850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.599850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.571431 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -145.409 Base-Backbone interact. energy: -0.665 local terms energy: -134.318015 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -35.580 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: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -507.488785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.488785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.910818 (E_RNA) where: Base-Base interactions energy: -379.563 where: short stacking energy: -141.695 Base-Backbone interact. energy: -0.149 local terms energy: -138.484003 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -438.430102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.430102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.575729 (E_RNA) where: Base-Base interactions energy: -325.832 where: short stacking energy: -114.348 Base-Backbone interact. energy: -0.940 local terms energy: -116.803616 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -30.116 Dist. restrs. and SS energy: 5.146 (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: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -436.519110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.519110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.496505 (E_RNA) where: Base-Base interactions energy: -316.117 where: short stacking energy: -110.430 Base-Backbone interact. energy: 0.019 local terms energy: -127.398477 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 6.977 (S_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: 39 Temperature: 1.350000 Total energy: -366.747832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.747832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.519088 (E_RNA) where: Base-Base interactions energy: -273.104 where: short stacking energy: -98.994 Base-Backbone interact. energy: 5.166 local terms energy: -108.580679 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 9.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -612.235881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.235881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.482315 (E_RNA) where: Base-Base interactions energy: -454.823 where: short stacking energy: -180.095 Base-Backbone interact. energy: -0.001 local terms energy: -157.658026 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -47.874 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: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -575.168731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.168731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.784919 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.764 local terms energy: -147.969705 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -600.191425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.191425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.420056 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.007 local terms energy: -165.558301 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.688 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -594.161866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.161866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.419923 (E_RNA) where: Base-Base interactions energy: -435.607 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.001 local terms energy: -158.812529 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -542.531948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.531948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.574523 (E_RNA) where: Base-Base interactions energy: -402.823 where: short stacking energy: -144.171 Base-Backbone interact. energy: -0.647 local terms energy: -141.103651 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 2.043 (S_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: 40 Temperature: 1.150000 Total energy: -535.033126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.033126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.039900 (E_RNA) where: Base-Base interactions energy: -409.203 where: short stacking energy: -146.740 Base-Backbone interact. energy: 2.728 local terms energy: -129.655050 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -485.011247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.011247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.883149 (E_RNA) where: Base-Base interactions energy: -369.542 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.018 local terms energy: -122.597730 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -443.376861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.376861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.258030 (E_RNA) where: Base-Base interactions energy: -332.253 where: short stacking energy: -116.676 Base-Backbone interact. energy: 0.118 local terms energy: -113.123358 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -399.118028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.118028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.120022 (E_RNA) where: Base-Base interactions energy: -306.126 where: short stacking energy: -108.135 Base-Backbone interact. energy: -0.260 local terms energy: -98.734420 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -25.270 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -423.949298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.949298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.250541 (E_RNA) where: Base-Base interactions energy: -319.830 where: short stacking energy: -110.064 Base-Backbone interact. energy: 0.442 local terms energy: -109.861936 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -609.434657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.434657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.546427 (E_RNA) where: Base-Base interactions energy: -451.074 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.127 local terms energy: -158.345934 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -607.523674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.523674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.705098 (E_RNA) where: Base-Base interactions energy: -443.973 where: short stacking energy: -174.423 Base-Backbone interact. energy: -0.211 local terms energy: -164.307132 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.181 (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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -574.592542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.592542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.485044 (E_RNA) where: Base-Base interactions energy: -427.411 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.357 local terms energy: -147.717763 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -592.638323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.638323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.842264 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.243 local terms energy: -152.108247 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -544.020089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.020089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.132886 (E_RNA) where: Base-Base interactions energy: -400.372 where: short stacking energy: -146.127 Base-Backbone interact. energy: -2.470 local terms energy: -142.577892 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -489.669769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.669769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.894486 (E_RNA) where: Base-Base interactions energy: -367.515 where: short stacking energy: -146.869 Base-Backbone interact. energy: -0.411 local terms energy: -131.244785 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -526.472353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.472353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.658921 (E_RNA) where: Base-Base interactions energy: -399.390 where: short stacking energy: -146.477 Base-Backbone interact. energy: 0.816 local terms energy: -130.084831 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -405.191020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.191020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.182219 (E_RNA) where: Base-Base interactions energy: -306.644 where: short stacking energy: -100.027 Base-Backbone interact. energy: -0.550 local terms energy: -109.988565 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 11.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -415.652427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.652427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.724734 (E_RNA) where: Base-Base interactions energy: -323.463 where: short stacking energy: -111.635 Base-Backbone interact. energy: 6.173 local terms energy: -105.434518 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -402.913381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.913381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.251708 (E_RNA) where: Base-Base interactions energy: -304.781 where: short stacking energy: -107.554 Base-Backbone interact. energy: -0.132 local terms energy: -102.661459 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -612.914624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.914624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.053213 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.006 local terms energy: -168.398554 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.139 (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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -602.845484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.845484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.984579 (E_RNA) where: Base-Base interactions energy: -451.331 where: short stacking energy: -174.292 Base-Backbone interact. energy: -0.003 local terms energy: -152.337536 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -593.351187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.896255 (E_RNA) where: Base-Base interactions energy: -441.355 where: short stacking energy: -164.299 Base-Backbone interact. energy: 1.890 local terms energy: -154.473063 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -574.578817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.578817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830363 (E_RNA) where: Base-Base interactions energy: -429.038 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.955 local terms energy: -144.837343 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -506.010443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.010443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.676737 (E_RNA) where: Base-Base interactions energy: -380.704 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.431 local terms energy: -131.239481 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -530.694028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.694028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.012482 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -144.457 Base-Backbone interact. energy: 0.418 local terms energy: -133.682703 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -524.941726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.941726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.684306 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.574 local terms energy: -134.849466 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -441.638564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.638564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.342239 (E_RNA) where: Base-Base interactions energy: -339.176 where: short stacking energy: -125.855 Base-Backbone interact. energy: -0.307 local terms energy: -106.859402 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 4.704 (S_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: 42 Temperature: 1.300000 Total energy: -416.781446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.781446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.089874 (E_RNA) where: Base-Base interactions energy: -319.049 where: short stacking energy: -115.940 Base-Backbone interact. energy: 3.419 local terms energy: -109.991919 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -412.221581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.221581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.168002 (E_RNA) where: Base-Base interactions energy: -310.796 where: short stacking energy: -118.774 Base-Backbone interact. energy: -0.321 local terms energy: -117.050902 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 15.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -607.568239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.568239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.835078 (E_RNA) where: Base-Base interactions energy: -448.040 where: short stacking energy: -175.216 Base-Backbone interact. energy: -0.001 local terms energy: -159.793985 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -606.603504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.603504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787995 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.242 local terms energy: -169.537576 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -587.871817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.871817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.135169 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.002 local terms energy: -148.012121 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -580.732486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.732486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848403 (E_RNA) where: Base-Base interactions energy: -429.775 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.988 local terms energy: -150.085411 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -526.179902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.179902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.351547 (E_RNA) where: Base-Base interactions energy: -388.196 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.400 local terms energy: -146.407200 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -543.795541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.795541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.223118 (E_RNA) where: Base-Base interactions energy: -408.402 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.448 local terms energy: -135.613172 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -535.256634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.256634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.057086 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.682 local terms energy: -142.124363 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -41.398 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -435.064635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.064635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.116884 (E_RNA) where: Base-Base interactions energy: -333.044 where: short stacking energy: -122.745 Base-Backbone interact. energy: 1.402 local terms energy: -109.653557 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -435.983021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.983021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.047281 (E_RNA) where: Base-Base interactions energy: -328.832 where: short stacking energy: -109.463 Base-Backbone interact. energy: 1.560 local terms energy: -112.775922 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -445.019097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.019097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.629447 (E_RNA) where: Base-Base interactions energy: -335.016 where: short stacking energy: -117.907 Base-Backbone interact. energy: 1.431 local terms energy: -120.044021 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 8.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -611.235254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.235254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.614912 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -174.517 Base-Backbone interact. energy: -0.003 local terms energy: -169.348346 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -609.439625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.439625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.564931 (E_RNA) where: Base-Base interactions energy: -443.536 where: short stacking energy: -175.149 Base-Backbone interact. energy: -0.124 local terms energy: -165.905218 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -52.004 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: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -579.613631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.613631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.993251 (E_RNA) where: Base-Base interactions energy: -432.827 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.854 local terms energy: -146.312425 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -44.161 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: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -582.863781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.863781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.924226 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.294 local terms energy: -156.948896 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -548.583994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.583994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.941729 (E_RNA) where: Base-Base interactions energy: -411.913 where: short stacking energy: -150.381 Base-Backbone interact. energy: 2.164 local terms energy: -140.192198 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -503.580159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.580159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.285020 (E_RNA) where: Base-Base interactions energy: -383.703 where: short stacking energy: -144.731 Base-Backbone interact. energy: -1.329 local terms energy: -127.253369 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 8.705 (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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -512.897858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.897858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.090802 (E_RNA) where: Base-Base interactions energy: -385.309 where: short stacking energy: -148.605 Base-Backbone interact. energy: 0.669 local terms energy: -131.450469 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -433.201811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.201811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.120830 (E_RNA) where: Base-Base interactions energy: -331.773 where: short stacking energy: -117.845 Base-Backbone interact. energy: -0.694 local terms energy: -110.400329 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -405.383038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.383038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.429320 (E_RNA) where: Base-Base interactions energy: -301.789 where: short stacking energy: -104.218 Base-Backbone interact. energy: 2.140 local terms energy: -110.779873 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -395.234802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.234802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.357906 (E_RNA) where: Base-Base interactions energy: -307.072 where: short stacking energy: -115.595 Base-Backbone interact. energy: 0.686 local terms energy: -92.972062 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -609.674094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.674094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.791563 (E_RNA) where: Base-Base interactions energy: -446.773 where: short stacking energy: -176.871 Base-Backbone interact. energy: -0.002 local terms energy: -163.016057 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -51.317 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: 45 Temperature: 0.950000 Total energy: -608.633099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.633099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.934985 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -175.376 Base-Backbone interact. energy: -0.002 local terms energy: -162.036072 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -567.215456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.215456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408148 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.215 local terms energy: -148.733626 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -42.540 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -568.763581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.229393 (E_RNA) where: Base-Base interactions energy: -428.091 where: short stacking energy: -157.382 Base-Backbone interact. energy: 0.160 local terms energy: -141.377481 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -571.402878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.402878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.080096 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.002 local terms energy: -141.790006 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -533.146731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.146731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.596642 (E_RNA) where: Base-Base interactions energy: -396.512 where: short stacking energy: -148.962 Base-Backbone interact. energy: -0.827 local terms energy: -141.257424 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -485.448739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.448739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.285162 (E_RNA) where: Base-Base interactions energy: -357.496 where: short stacking energy: -137.041 Base-Backbone interact. energy: -0.717 local terms energy: -138.071990 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 10.836 (S_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: 45 Temperature: 1.250000 Total energy: -434.837166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.837166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.252548 (E_RNA) where: Base-Base interactions energy: -317.229 where: short stacking energy: -113.148 Base-Backbone interact. energy: -0.276 local terms energy: -122.747393 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -429.228529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.228529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.886588 (E_RNA) where: Base-Base interactions energy: -337.897 where: short stacking energy: -109.743 Base-Backbone interact. energy: -0.732 local terms energy: -96.258022 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -405.004330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.004330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.181960 (E_RNA) where: Base-Base interactions energy: -302.909 where: short stacking energy: -105.512 Base-Backbone interact. energy: -1.551 local terms energy: -104.722364 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -615.249872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.249872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.361116 (E_RNA) where: Base-Base interactions energy: -453.423 where: short stacking energy: -177.693 Base-Backbone interact. energy: -0.003 local terms energy: -161.934848 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.122 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: 46 Temperature: 0.950000 Total energy: -602.657108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.657108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861045 (E_RNA) where: Base-Base interactions energy: -443.693 where: short stacking energy: -175.553 Base-Backbone interact. energy: -0.041 local terms energy: -159.126743 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.701 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: 46 Temperature: 1.000000 Total energy: -578.712456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.712456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.877359 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.494 local terms energy: -156.688196 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -46.906 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -550.196079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.340145 (E_RNA) where: Base-Base interactions energy: -404.937 where: short stacking energy: -149.524 Base-Backbone interact. energy: -0.389 local terms energy: -147.295406 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -566.094018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.094018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.313814 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.211 local terms energy: -151.881921 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -46.353 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: 46 Temperature: 1.150000 Total energy: -523.641498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.641498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.125980 (E_RNA) where: Base-Base interactions energy: -393.863 where: short stacking energy: -143.804 Base-Backbone interact. energy: -2.156 local terms energy: -132.106628 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 4.484 (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: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -499.292475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.292475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.468482 (E_RNA) where: Base-Base interactions energy: -359.938 where: short stacking energy: -136.105 Base-Backbone interact. energy: -0.725 local terms energy: -145.805292 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 7.176 (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: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -429.756484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.756484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.566802 (E_RNA) where: Base-Base interactions energy: -314.566 where: short stacking energy: -103.160 Base-Backbone interact. energy: -0.351 local terms energy: -120.650482 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -432.631072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.631072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.808971 (E_RNA) where: Base-Base interactions energy: -335.813 where: short stacking energy: -119.252 Base-Backbone interact. energy: -0.118 local terms energy: -103.877608 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -445.303049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.303049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.303809 (E_RNA) where: Base-Base interactions energy: -337.910 where: short stacking energy: -123.684 Base-Backbone interact. energy: -0.398 local terms energy: -110.995307 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 4.001 (S_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: 47 Temperature: 0.900000 Total energy: -608.538743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.538743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.741868 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.001 local terms energy: -163.368156 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.628 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -576.745313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.745313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.367796 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.948 local terms energy: -155.688821 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -45.037 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -589.814894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.814894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.315961 (E_RNA) where: Base-Base interactions energy: -438.504 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.015 local terms energy: -152.624221 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -573.577022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.835843 (E_RNA) where: Base-Base interactions energy: -419.638 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.000 local terms energy: -154.197713 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -535.413412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.413412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.935851 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -139.577 Base-Backbone interact. energy: -0.076 local terms energy: -135.895684 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -530.625214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.625214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.332389 (E_RNA) where: Base-Base interactions energy: -389.981 where: short stacking energy: -144.670 Base-Backbone interact. energy: 0.308 local terms energy: -142.659397 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -490.682449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.682449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.938174 (E_RNA) where: Base-Base interactions energy: -364.505 where: short stacking energy: -127.438 Base-Backbone interact. energy: -0.026 local terms energy: -128.406714 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -420.963194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.963194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.099782 (E_RNA) where: Base-Base interactions energy: -320.457 where: short stacking energy: -112.278 Base-Backbone interact. energy: 2.474 local terms energy: -111.117227 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -410.369715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.369715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.955246 (E_RNA) where: Base-Base interactions energy: -305.072 where: short stacking energy: -116.588 Base-Backbone interact. energy: 0.861 local terms energy: -110.743910 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 4.586 (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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -411.930436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.930436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.621478 (E_RNA) where: Base-Base interactions energy: -312.083 where: short stacking energy: -109.604 Base-Backbone interact. energy: 7.484 local terms energy: -115.021907 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -25.696 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: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -613.397755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.397755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.588940 (E_RNA) where: Base-Base interactions energy: -452.449 where: short stacking energy: -174.489 Base-Backbone interact. energy: -0.214 local terms energy: -161.123664 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -585.994542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.994542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.001798 (E_RNA) where: Base-Base interactions energy: -430.761 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.114 local terms energy: -155.126404 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -600.307969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.307969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.775115 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.002 local terms energy: -167.768503 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -49.778 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -589.029270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.029270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.615326 (E_RNA) where: Base-Base interactions energy: -435.317 where: short stacking energy: -166.788 Base-Backbone interact. energy: 0.422 local terms energy: -155.154900 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -547.171451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.171451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.774693 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -152.119 Base-Backbone interact. energy: -1.167 local terms energy: -135.107796 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -42.190 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: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -544.092331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.092331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.745621 (E_RNA) where: Base-Base interactions energy: -404.458 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.174 local terms energy: -140.760064 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -491.067181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.067181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.745528 (E_RNA) where: Base-Base interactions energy: -366.968 where: short stacking energy: -125.712 Base-Backbone interact. energy: -0.183 local terms energy: -124.594601 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -429.863264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.863264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.815684 (E_RNA) where: Base-Base interactions energy: -317.744 where: short stacking energy: -120.541 Base-Backbone interact. energy: 2.012 local terms energy: -121.083166 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -452.330806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.330806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.417379 (E_RNA) where: Base-Base interactions energy: -339.505 where: short stacking energy: -125.212 Base-Backbone interact. energy: 3.210 local terms energy: -120.123182 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 4.087 (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: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -384.902078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.902078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.069324 (E_RNA) where: Base-Base interactions energy: -290.525 where: short stacking energy: -100.530 Base-Backbone interact. energy: 1.060 local terms energy: -104.604154 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -28.251 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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -622.340797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.340797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.557606 (E_RNA) where: Base-Base interactions energy: -452.318 where: short stacking energy: -176.888 Base-Backbone interact. energy: -0.002 local terms energy: -170.284618 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -602.643814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.643814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.629724 (E_RNA) where: Base-Base interactions energy: -439.556 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.001 local terms energy: -164.073097 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -48.454 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: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -574.437721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.437721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.916745 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.347 local terms energy: -154.362446 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -578.387502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.387502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.693582 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -166.692 Base-Backbone interact. energy: 0.192 local terms energy: -146.281284 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -46.881 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: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -534.919501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.919501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.483882 (E_RNA) where: Base-Base interactions energy: -403.526 where: short stacking energy: -155.020 Base-Backbone interact. energy: 1.032 local terms energy: -136.990582 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 4.564 (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: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -514.867330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.867330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.569287 (E_RNA) where: Base-Base interactions energy: -386.900 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.029 local terms energy: -130.640484 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 2.702 (S_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: 49 Temperature: 1.200000 Total energy: -525.306613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.306613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.274713 (E_RNA) where: Base-Base interactions energy: -403.923 where: short stacking energy: -144.113 Base-Backbone interact. energy: 0.645 local terms energy: -126.898197 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.902 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -437.367774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.367774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.305009 (E_RNA) where: Base-Base interactions energy: -349.473 where: short stacking energy: -121.109 Base-Backbone interact. energy: 0.503 local terms energy: -93.334667 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -23.416 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -420.247267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.247267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.388213 (E_RNA) where: Base-Base interactions energy: -313.990 where: short stacking energy: -113.681 Base-Backbone interact. energy: -0.190 local terms energy: -113.207349 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -30.430 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -387.181023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.181023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.794042 (E_RNA) where: Base-Base interactions energy: -290.617 where: short stacking energy: -109.324 Base-Backbone interact. energy: -0.486 local terms energy: -103.691413 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 7.613 (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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -612.970001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.970001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.352581 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.598 local terms energy: -173.074861 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.013 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: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -607.918859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.918859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.218500 (E_RNA) where: Base-Base interactions energy: -450.927 where: short stacking energy: -173.632 Base-Backbone interact. energy: -0.159 local terms energy: -157.132772 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -599.841437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.026120 (E_RNA) where: Base-Base interactions energy: -441.312 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.046 local terms energy: -158.668748 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -570.805172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.805172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280411 (E_RNA) where: Base-Base interactions energy: -422.374 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.162 local terms energy: -148.743908 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -529.652838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.652838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.153197 (E_RNA) where: Base-Base interactions energy: -402.183 where: short stacking energy: -147.380 Base-Backbone interact. energy: -2.423 local terms energy: -126.546729 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 1.500 (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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -505.496986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.496986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.313916 (E_RNA) where: Base-Base interactions energy: -376.632 where: short stacking energy: -140.353 Base-Backbone interact. energy: -0.012 local terms energy: -129.670273 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -531.860163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.860163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.428787 (E_RNA) where: Base-Base interactions energy: -402.118 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.433 local terms energy: -134.291416 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -427.830947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.830947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.850716 (E_RNA) where: Base-Base interactions energy: -326.349 where: short stacking energy: -117.236 Base-Backbone interact. energy: -1.132 local terms energy: -108.369777 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 8.020 (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: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -429.600476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.600476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.011349 (E_RNA) where: Base-Base interactions energy: -323.210 where: short stacking energy: -113.340 Base-Backbone interact. energy: -0.326 local terms energy: -111.474665 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -405.806343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.806343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.180583 (E_RNA) where: Base-Base interactions energy: -307.236 where: short stacking energy: -105.167 Base-Backbone interact. energy: -1.380 local terms energy: -104.564047 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -616.007962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.007962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.138540 (E_RNA) where: Base-Base interactions energy: -451.412 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.005 local terms energy: -164.721506 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -608.761316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.761316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.408493 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -174.177 Base-Backbone interact. energy: -0.001 local terms energy: -163.653378 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -51.968 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -594.922469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.922469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.873965 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.001 local terms energy: -160.464581 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.602 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: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -545.783263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.783263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.228155 (E_RNA) where: Base-Base interactions energy: -398.854 where: short stacking energy: -146.479 Base-Backbone interact. energy: -1.108 local terms energy: -146.265938 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -38.179 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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -571.318377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.318377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251209 (E_RNA) where: Base-Base interactions energy: -414.169 where: short stacking energy: -154.415 Base-Backbone interact. energy: -1.894 local terms energy: -156.187899 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -45.413 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: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -540.512928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.512928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.827570 (E_RNA) where: Base-Base interactions energy: -401.907 where: short stacking energy: -137.640 Base-Backbone interact. energy: -0.506 local terms energy: -141.386766 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -497.282111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.282111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.842337 (E_RNA) where: Base-Base interactions energy: -367.353 where: short stacking energy: -136.653 Base-Backbone interact. energy: 0.538 local terms energy: -133.026658 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 2.560 (S_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: -438.073599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.073599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.167447 (E_RNA) where: Base-Base interactions energy: -324.147 where: short stacking energy: -113.936 Base-Backbone interact. energy: 0.051 local terms energy: -118.071049 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -442.279694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.279694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.919204 (E_RNA) where: Base-Base interactions energy: -333.852 where: short stacking energy: -124.826 Base-Backbone interact. energy: -0.252 local terms energy: -110.814442 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 2.640 (S_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: 51 Temperature: 1.350000 Total energy: -418.829381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.829381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.292343 (E_RNA) where: Base-Base interactions energy: -315.209 where: short stacking energy: -120.360 Base-Backbone interact. energy: 1.665 local terms energy: -109.747809 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -612.223540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.223540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.331450 (E_RNA) where: Base-Base interactions energy: -449.464 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.588 local terms energy: -162.279756 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.625 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: 52 Temperature: 0.950000 Total energy: -604.579945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.579945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.067725 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.214 local terms energy: -167.163502 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -48.390 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: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -593.768572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.768572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.119197 (E_RNA) where: Base-Base interactions energy: -439.186 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.003 local terms energy: -154.929671 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -553.554224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.554224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.996853 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -158.772 Base-Backbone interact. energy: 0.501 local terms energy: -142.731840 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -558.909633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.909633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.677033 (E_RNA) where: Base-Base interactions energy: -413.636 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.425 local terms energy: -145.615862 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -527.284022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.284022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.779106 (E_RNA) where: Base-Base interactions energy: -394.009 where: short stacking energy: -143.302 Base-Backbone interact. energy: 0.882 local terms energy: -142.503235 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -516.209270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.209270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.204957 (E_RNA) where: Base-Base interactions energy: -382.760 where: short stacking energy: -133.199 Base-Backbone interact. energy: 0.969 local terms energy: -135.414438 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -455.719823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.719823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.158057 (E_RNA) where: Base-Base interactions energy: -341.066 where: short stacking energy: -121.888 Base-Backbone interact. energy: 2.782 local terms energy: -119.873845 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -23.775 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: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -443.740584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.740584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.812882 (E_RNA) where: Base-Base interactions energy: -333.206 where: short stacking energy: -117.061 Base-Backbone interact. energy: 3.748 local terms energy: -117.354768 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -428.748036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.748036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.005829 (E_RNA) where: Base-Base interactions energy: -331.809 where: short stacking energy: -120.440 Base-Backbone interact. energy: 1.049 local terms energy: -102.246366 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -26.696 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: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -606.431411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.431411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.514729 (E_RNA) where: Base-Base interactions energy: -451.302 where: short stacking energy: -175.563 Base-Backbone interact. energy: -0.002 local terms energy: -155.210884 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.822 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -608.241565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.241565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.463727 (E_RNA) where: Base-Base interactions energy: -445.757 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.013 local terms energy: -162.693969 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -590.023602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.023602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.525332 (E_RNA) where: Base-Base interactions energy: -430.035 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.006 local terms energy: -160.483890 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -574.499228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.499228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.649237 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.809 local terms energy: -145.637878 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -551.079795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.079795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.575549 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -145.860 Base-Backbone interact. energy: -0.566 local terms energy: -141.223645 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -39.426 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -550.628157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.628157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.932354 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.112 local terms energy: -141.153899 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -512.234787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.234787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.155774 (E_RNA) where: Base-Base interactions energy: -385.515 where: short stacking energy: -134.593 Base-Backbone interact. energy: -0.507 local terms energy: -128.132963 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -35.187 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: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -413.417185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.417185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.288700 (E_RNA) where: Base-Base interactions energy: -293.274 where: short stacking energy: -107.442 Base-Backbone interact. energy: -1.528 local terms energy: -126.487179 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -407.057301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.057301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.909614 (E_RNA) where: Base-Base interactions energy: -297.075 where: short stacking energy: -108.751 Base-Backbone interact. energy: 0.886 local terms energy: -116.719741 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 5.852 (S_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: -430.479802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.479802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.636554 (E_RNA) where: Base-Base interactions energy: -330.448 where: short stacking energy: -113.954 Base-Backbone interact. energy: 2.946 local terms energy: -109.134556 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 6.157 (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: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -615.108102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.108102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.259685 (E_RNA) where: Base-Base interactions energy: -451.334 where: short stacking energy: -177.230 Base-Backbone interact. energy: -0.041 local terms energy: -163.884482 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -50.426 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: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -598.422054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.422054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.611107 (E_RNA) where: Base-Base interactions energy: -445.500 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.001 local terms energy: -153.109871 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -601.932775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.436592 (E_RNA) where: Base-Base interactions energy: -445.489 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.204 local terms energy: -156.743860 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -48.573 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: 54 Temperature: 1.050000 Total energy: -579.996006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.996006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.193574 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -162.974 Base-Backbone interact. energy: 0.259 local terms energy: -151.016248 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -550.170087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.170087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.404078 (E_RNA) where: Base-Base interactions energy: -405.036 where: short stacking energy: -154.428 Base-Backbone interact. energy: 2.205 local terms energy: -148.572649 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 1.234 (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: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -538.668153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.668153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.112209 (E_RNA) where: Base-Base interactions energy: -402.283 where: short stacking energy: -151.699 Base-Backbone interact. energy: 3.818 local terms energy: -143.647030 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -502.785916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.785916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.829649 (E_RNA) where: Base-Base interactions energy: -376.509 where: short stacking energy: -135.750 Base-Backbone interact. energy: -0.294 local terms energy: -131.178918 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -413.596721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.596721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.657962 (E_RNA) where: Base-Base interactions energy: -308.219 where: short stacking energy: -108.452 Base-Backbone interact. energy: 1.578 local terms energy: -111.016992 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -428.112136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.112136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.150441 (E_RNA) where: Base-Base interactions energy: -328.307 where: short stacking energy: -113.980 Base-Backbone interact. energy: -1.148 local terms energy: -103.695962 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -400.840716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.840716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.403581 (E_RNA) where: Base-Base interactions energy: -291.920 where: short stacking energy: -104.718 Base-Backbone interact. energy: 2.432 local terms energy: -117.914908 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 6.563 (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: 55 Temperature: 0.900000 Total energy: -615.639590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.639590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.416327 (E_RNA) where: Base-Base interactions energy: -448.349 where: short stacking energy: -175.445 Base-Backbone interact. energy: -0.001 local terms energy: -168.066778 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.509 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: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -603.697736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.697736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.302919 (E_RNA) where: Base-Base interactions energy: -439.757 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.004 local terms energy: -165.204860 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -599.518947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.518947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.059905 (E_RNA) where: Base-Base interactions energy: -442.112 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.001 local terms energy: -157.946478 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -559.634084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.055782 (E_RNA) where: Base-Base interactions energy: -408.226 where: short stacking energy: -158.869 Base-Backbone interact. energy: 3.365 local terms energy: -155.194795 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -568.454643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.454643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.806670 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.283 local terms energy: -144.046914 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -509.596743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.596743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.499483 (E_RNA) where: Base-Base interactions energy: -371.913 where: short stacking energy: -129.989 Base-Backbone interact. energy: -0.007 local terms energy: -138.579957 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -522.732047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.732047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.090305 (E_RNA) where: Base-Base interactions energy: -383.884 where: short stacking energy: -141.935 Base-Backbone interact. energy: -0.667 local terms energy: -140.539369 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -451.907923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.907923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.408478 (E_RNA) where: Base-Base interactions energy: -346.515 where: short stacking energy: -117.662 Base-Backbone interact. energy: 1.852 local terms energy: -110.745599 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 3.501 (S_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: 55 Temperature: 1.300000 Total energy: -405.640515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.640515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.910324 (E_RNA) where: Base-Base interactions energy: -303.673 where: short stacking energy: -103.829 Base-Backbone interact. energy: -0.402 local terms energy: -109.835372 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 8.270 (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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -357.955054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.955054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.922152 (E_RNA) where: Base-Base interactions energy: -273.637 where: short stacking energy: -102.445 Base-Backbone interact. energy: 7.693 local terms energy: -108.978433 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 16.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -610.598523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.598523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.900670 (E_RNA) where: Base-Base interactions energy: -443.559 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.328 local terms energy: -167.040024 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -601.197951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.197951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.548667 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.001 local terms energy: -160.862802 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -48.796 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: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -562.777102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.242783 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -158.738 Base-Backbone interact. energy: 3.662 local terms energy: -156.377329 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -41.061 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: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -594.045172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.045172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.424888 (E_RNA) where: Base-Base interactions energy: -444.139 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.001 local terms energy: -150.284959 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -47.431 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: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -572.189572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.189572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.570172 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.401 local terms energy: -150.535596 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -520.358374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.358374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.453022 (E_RNA) where: Base-Base interactions energy: -387.210 where: short stacking energy: -141.419 Base-Backbone interact. energy: -0.348 local terms energy: -136.895300 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -534.050944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.050944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.919111 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -144.993 Base-Backbone interact. energy: 0.187 local terms energy: -137.206874 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -458.008504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.008504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.040136 (E_RNA) where: Base-Base interactions energy: -343.992 where: short stacking energy: -123.579 Base-Backbone interact. energy: 1.116 local terms energy: -120.164648 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -401.149456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.149456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.718958 (E_RNA) where: Base-Base interactions energy: -303.944 where: short stacking energy: -108.589 Base-Backbone interact. energy: -0.447 local terms energy: -103.328027 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 6.570 (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: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -418.197096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.197096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.717119 (E_RNA) where: Base-Base interactions energy: -309.155 where: short stacking energy: -113.940 Base-Backbone interact. energy: -1.305 local terms energy: -119.256741 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 11.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -615.251054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.251054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.378066 (E_RNA) where: Base-Base interactions energy: -446.157 where: short stacking energy: -172.004 Base-Backbone interact. energy: -0.001 local terms energy: -169.220603 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.627 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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -566.920440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.920440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.138714 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -155.891 Base-Backbone interact. energy: 4.802 local terms energy: -152.061141 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -42.559 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: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -601.306138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430465 (E_RNA) where: Base-Base interactions energy: -446.450 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.003 local terms energy: -154.976902 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -49.029 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: 57 Temperature: 1.050000 Total energy: -594.303868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.303868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.049104 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.006 local terms energy: -162.999734 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -47.468 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: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -563.881285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.881285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.187850 (E_RNA) where: Base-Base interactions energy: -421.520 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.598 local terms energy: -142.070390 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -540.478016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.478016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.885299 (E_RNA) where: Base-Base interactions energy: -403.763 where: short stacking energy: -150.121 Base-Backbone interact. energy: 2.450 local terms energy: -139.572023 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -521.178526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.178526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.332556 (E_RNA) where: Base-Base interactions energy: -387.131 where: short stacking energy: -140.410 Base-Backbone interact. energy: 1.000 local terms energy: -136.201347 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -401.025522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.025522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.369851 (E_RNA) where: Base-Base interactions energy: -296.506 where: short stacking energy: -105.497 Base-Backbone interact. energy: 0.869 local terms energy: -112.732815 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -436.141342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.141342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.778254 (E_RNA) where: Base-Base interactions energy: -322.468 where: short stacking energy: -108.242 Base-Backbone interact. energy: 0.518 local terms energy: -116.828275 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -421.658211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.658211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.570390 (E_RNA) where: Base-Base interactions energy: -308.111 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.977 local terms energy: -123.482457 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -576.962260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.962260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.473599 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -154.723 Base-Backbone interact. energy: -2.523 local terms energy: -155.165316 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -604.311336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.311336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.738010 (E_RNA) where: Base-Base interactions energy: -448.073 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.042 local terms energy: -156.853165 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -600.597766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.597766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417056 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.001 local terms energy: -168.636493 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -598.884178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.884178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.343331 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.874 local terms energy: -162.956605 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.112 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -563.622537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.622537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994669 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.437 local terms energy: -143.657356 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -547.182706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.182706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.827866 (E_RNA) where: Base-Base interactions energy: -405.386 where: short stacking energy: -142.443 Base-Backbone interact. energy: 2.947 local terms energy: -145.447538 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -505.686434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.686434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.696515 (E_RNA) where: Base-Base interactions energy: -389.103 where: short stacking energy: -143.241 Base-Backbone interact. energy: 0.264 local terms energy: -119.858024 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -421.052915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.052915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.575050 (E_RNA) where: Base-Base interactions energy: -306.567 where: short stacking energy: -117.854 Base-Backbone interact. energy: 1.178 local terms energy: -123.185748 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -421.038701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.038701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.494327 (E_RNA) where: Base-Base interactions energy: -321.855 where: short stacking energy: -104.791 Base-Backbone interact. energy: 6.223 local terms energy: -111.862630 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -422.718624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.718624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.966631 (E_RNA) where: Base-Base interactions energy: -316.026 where: short stacking energy: -111.675 Base-Backbone interact. energy: -0.633 local terms energy: -110.307467 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 4.248 (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: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -584.286384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.286384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.634612 (E_RNA) where: Base-Base interactions energy: -421.526 where: short stacking energy: -153.903 Base-Backbone interact. energy: -1.748 local terms energy: -161.442033 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -597.417662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.607425 (E_RNA) where: Base-Base interactions energy: -435.317 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.126 local terms energy: -162.331265 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -599.130245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.130245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.006428 (E_RNA) where: Base-Base interactions energy: -448.632 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.001 local terms energy: -151.373453 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -51.708 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: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -591.806302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.806302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.199108 (E_RNA) where: Base-Base interactions energy: -430.315 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.532 local terms energy: -161.352293 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -559.073531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.073531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.551560 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -149.378 Base-Backbone interact. energy: -0.694 local terms energy: -151.260911 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -45.144 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: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -509.207964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.207964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.893917 (E_RNA) where: Base-Base interactions energy: -380.946 where: short stacking energy: -140.395 Base-Backbone interact. energy: 0.564 local terms energy: -129.512034 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -35.755 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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -515.833272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.833272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.705435 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -139.897 Base-Backbone interact. energy: -0.726 local terms energy: -130.241542 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -39.732 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -424.786601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.786601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.753223 (E_RNA) where: Base-Base interactions energy: -326.318 where: short stacking energy: -113.253 Base-Backbone interact. energy: 2.540 local terms energy: -107.975375 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -28.261 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: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -408.497248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.497248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.008105 (E_RNA) where: Base-Base interactions energy: -307.305 where: short stacking energy: -117.828 Base-Backbone interact. energy: -0.628 local terms energy: -110.075792 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -409.122981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.122981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.285350 (E_RNA) where: Base-Base interactions energy: -309.752 where: short stacking energy: -110.421 Base-Backbone interact. energy: 0.277 local terms energy: -104.811015 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -611.401490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.401490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.818011 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.005 local terms energy: -173.315779 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.807 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -567.938841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.938841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.411805 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -158.657 Base-Backbone interact. energy: 0.957 local terms energy: -146.052602 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -38.040 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: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -595.162495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.162495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.396311 (E_RNA) where: Base-Base interactions energy: -438.987 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.001 local terms energy: -156.408152 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -588.822077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.822077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560065 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.078 local terms energy: -154.364975 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -49.710 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: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -569.896436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.896436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.838917 (E_RNA) where: Base-Base interactions energy: -425.171 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.170 local terms energy: -145.497634 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -46.958 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: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -513.924506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.924506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.344189 (E_RNA) where: Base-Base interactions energy: -391.564 where: short stacking energy: -143.097 Base-Backbone interact. energy: 0.361 local terms energy: -123.141134 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -524.822505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.822505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.673580 (E_RNA) where: Base-Base interactions energy: -392.189 where: short stacking energy: -143.009 Base-Backbone interact. energy: -0.383 local terms energy: -134.100976 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -432.430535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.430535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.635451 (E_RNA) where: Base-Base interactions energy: -326.148 where: short stacking energy: -122.044 Base-Backbone interact. energy: 4.690 local terms energy: -115.177503 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 4.205 (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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -425.969240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.969240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.815632 (E_RNA) where: Base-Base interactions energy: -322.143 where: short stacking energy: -117.192 Base-Backbone interact. energy: 1.592 local terms energy: -111.264874 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -25.893 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: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -398.198123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.198123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.826787 (E_RNA) where: Base-Base interactions energy: -304.205 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.069 local terms energy: -101.552589 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 7.629 (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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -612.678759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.678759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.065682 (E_RNA) where: Base-Base interactions energy: -442.863 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.401 local terms energy: -170.574273 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.387 (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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -598.916325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.916325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.531958 (E_RNA) where: Base-Base interactions energy: -437.187 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.576 local terms energy: -161.769255 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -560.481007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.481007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.060209 (E_RNA) where: Base-Base interactions energy: -410.189 where: short stacking energy: -152.507 Base-Backbone interact. energy: -1.271 local terms energy: -149.600760 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -591.159094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.159094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706303 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.003 local terms energy: -156.103122 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -51.957 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: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -559.856926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.856926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.053324 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.190 local terms energy: -136.744862 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -528.092674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.092674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.812553 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.950 local terms energy: -134.053774 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 3.720 (S_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: -517.001523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.001523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.237840 (E_RNA) where: Base-Base interactions energy: -392.226 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.325 local terms energy: -126.686220 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -438.675440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.675440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.895789 (E_RNA) where: Base-Base interactions energy: -332.365 where: short stacking energy: -113.289 Base-Backbone interact. energy: 4.598 local terms energy: -118.128867 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -409.188802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.188802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.553991 (E_RNA) where: Base-Base interactions energy: -306.761 where: short stacking energy: -104.817 Base-Backbone interact. energy: 1.784 local terms energy: -110.576392 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -395.361933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.361933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.095261 (E_RNA) where: Base-Base interactions energy: -303.726 where: short stacking energy: -101.196 Base-Backbone interact. energy: -0.498 local terms energy: -93.870759 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -606.128516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.128516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.479502 (E_RNA) where: Base-Base interactions energy: -444.969 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.003 local terms energy: -161.507783 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -603.874313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.874313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.589614 (E_RNA) where: Base-Base interactions energy: -441.229 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.168 local terms energy: -163.192427 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.819 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: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -599.226210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.503994 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.002 local terms energy: -164.596910 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -51.341 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -557.455278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.455278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.733346 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.914 local terms energy: -138.275304 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -541.931268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.931268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.701004 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -142.250 Base-Backbone interact. energy: -0.591 local terms energy: -142.362818 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -519.884582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.884582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.366980 (E_RNA) where: Base-Base interactions energy: -397.039 where: short stacking energy: -149.326 Base-Backbone interact. energy: 3.051 local terms energy: -126.378713 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -518.923593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.923593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.721051 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -143.476 Base-Backbone interact. energy: -0.599 local terms energy: -137.867315 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -434.547706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.547706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.362503 (E_RNA) where: Base-Base interactions energy: -320.808 where: short stacking energy: -109.790 Base-Backbone interact. energy: 1.254 local terms energy: -121.808158 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -440.919395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.919395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.378387 (E_RNA) where: Base-Base interactions energy: -334.652 where: short stacking energy: -126.954 Base-Backbone interact. energy: -0.102 local terms energy: -114.624554 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -421.330190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.330190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.819296 (E_RNA) where: Base-Base interactions energy: -320.158 where: short stacking energy: -117.246 Base-Backbone interact. energy: -0.971 local terms energy: -105.689862 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 5.489 (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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -609.973046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.973046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.027434 (E_RNA) where: Base-Base interactions energy: -444.124 where: short stacking energy: -170.635 Base-Backbone interact. energy: -0.334 local terms energy: -165.569558 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -604.614838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.614838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.978153 (E_RNA) where: Base-Base interactions energy: -453.254 where: short stacking energy: -175.457 Base-Backbone interact. energy: -0.001 local terms energy: -151.981475 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -600.785561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.785561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.420239 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -174.370 Base-Backbone interact. energy: -0.002 local terms energy: -159.460103 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.616 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -556.621726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.114925 (E_RNA) where: Base-Base interactions energy: -408.259 where: short stacking energy: -150.195 Base-Backbone interact. energy: 1.078 local terms energy: -149.934008 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -41.600 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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -547.301524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.301524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.399824 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -152.261 Base-Backbone interact. energy: -0.550 local terms energy: -139.457631 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 2.098 (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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -535.010236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.010236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.810788 (E_RNA) where: Base-Base interactions energy: -396.689 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.358 local terms energy: -139.764099 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 1.801 (S_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: -516.156267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.156267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.237869 (E_RNA) where: Base-Base interactions energy: -381.567 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.327 local terms energy: -137.344401 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -448.995183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.995183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.527845 (E_RNA) where: Base-Base interactions energy: -344.230 where: short stacking energy: -121.424 Base-Backbone interact. energy: -0.070 local terms energy: -111.227864 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -398.973875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.973875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.151843 (E_RNA) where: Base-Base interactions energy: -307.097 where: short stacking energy: -111.053 Base-Backbone interact. energy: 0.063 local terms energy: -96.117498 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -377.952594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.952594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.544044 (E_RNA) where: Base-Base interactions energy: -290.709 where: short stacking energy: -102.999 Base-Backbone interact. energy: 1.691 local terms energy: -97.526035 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -612.554470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.554470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.586226 (E_RNA) where: Base-Base interactions energy: -446.089 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.122 local terms energy: -166.375179 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -608.309852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.309852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.472969 (E_RNA) where: Base-Base interactions energy: -443.460 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.001 local terms energy: -165.352470 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -561.977191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.977191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.557022 (E_RNA) where: Base-Base interactions energy: -409.673 where: short stacking energy: -154.951 Base-Backbone interact. energy: 1.570 local terms energy: -154.454166 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -42.946 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: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -589.257812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.257812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.442657 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.157 local terms energy: -157.895153 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -545.444815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.444815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.038739 (E_RNA) where: Base-Base interactions energy: -405.442 where: short stacking energy: -148.188 Base-Backbone interact. energy: -1.074 local terms energy: -139.522274 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -38.583 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: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -554.576995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.576995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.866581 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.493 local terms energy: -146.723057 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -523.939739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.939739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.027248 (E_RNA) where: Base-Base interactions energy: -381.944 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.234 local terms energy: -143.849002 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -432.342544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.342544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.995607 (E_RNA) where: Base-Base interactions energy: -328.042 where: short stacking energy: -118.265 Base-Backbone interact. energy: 1.306 local terms energy: -112.168825 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -427.722991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.722991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.772827 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -112.395 Base-Backbone interact. energy: 1.997 local terms energy: -113.319465 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 6.050 (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: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -378.828288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.828288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.510446 (E_RNA) where: Base-Base interactions energy: -304.432 where: short stacking energy: -106.808 Base-Backbone interact. energy: -0.579 local terms energy: -86.499548 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 12.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -611.031874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.031874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.277870 (E_RNA) where: Base-Base interactions energy: -446.915 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.161 local terms energy: -164.201874 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.766 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -599.414149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.414149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.787040 (E_RNA) where: Base-Base interactions energy: -437.753 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.577 local terms energy: -162.619739 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -568.841956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.841956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.611377 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -157.703 Base-Backbone interact. energy: 2.232 local terms energy: -148.812147 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -598.322353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.322353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.564080 (E_RNA) where: Base-Base interactions energy: -440.093 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.001 local terms energy: -158.470768 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.571 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: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -536.437561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.437561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.854765 (E_RNA) where: Base-Base interactions energy: -404.408 where: short stacking energy: -151.326 Base-Backbone interact. energy: 0.059 local terms energy: -132.795646 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -521.142263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.142263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.758354 (E_RNA) where: Base-Base interactions energy: -397.426 where: short stacking energy: -145.270 Base-Backbone interact. energy: -0.458 local terms energy: -124.874010 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.616 (S_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: 65 Temperature: 1.200000 Total energy: -535.417804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.417804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.858727 (E_RNA) where: Base-Base interactions energy: -401.081 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.223 local terms energy: -137.555275 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -43.004 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: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -430.556853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.556853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.253757 (E_RNA) where: Base-Base interactions energy: -320.486 where: short stacking energy: -111.516 Base-Backbone interact. energy: 3.633 local terms energy: -116.401185 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -439.290043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.290043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.826985 (E_RNA) where: Base-Base interactions energy: -325.646 where: short stacking energy: -111.073 Base-Backbone interact. energy: -0.542 local terms energy: -118.886874 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -389.617029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.617029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.946080 (E_RNA) where: Base-Base interactions energy: -285.635 where: short stacking energy: -112.577 Base-Backbone interact. energy: 1.210 local terms energy: -116.520720 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 11.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -614.868827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.868827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.200911 (E_RNA) where: Base-Base interactions energy: -452.097 where: short stacking energy: -178.097 Base-Backbone interact. energy: -0.002 local terms energy: -163.226898 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -602.546204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.546204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.106928 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -178.101 Base-Backbone interact. energy: -0.001 local terms energy: -158.890013 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -599.090962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.090962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.214250 (E_RNA) where: Base-Base interactions energy: -446.653 where: short stacking energy: -174.340 Base-Backbone interact. energy: -0.296 local terms energy: -152.264665 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -51.624 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -558.538095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.538095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.534666 (E_RNA) where: Base-Base interactions energy: -409.423 where: short stacking energy: -152.666 Base-Backbone interact. energy: 2.312 local terms energy: -152.423257 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -547.212766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.212766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.705831 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -155.105 Base-Backbone interact. energy: 2.950 local terms energy: -139.224345 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -535.078002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.078002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.697638 (E_RNA) where: Base-Base interactions energy: -394.376 where: short stacking energy: -146.806 Base-Backbone interact. energy: 2.196 local terms energy: -143.517354 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -38.536 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -512.527649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.527649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.377657 (E_RNA) where: Base-Base interactions energy: -389.738 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.255 local terms energy: -132.384658 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 9.850 (S_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: 66 Temperature: 1.250000 Total energy: -431.222491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.222491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.567408 (E_RNA) where: Base-Base interactions energy: -321.775 where: short stacking energy: -111.432 Base-Backbone interact. energy: -0.753 local terms energy: -114.038970 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -440.461967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.461967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.103812 (E_RNA) where: Base-Base interactions energy: -329.224 where: short stacking energy: -124.821 Base-Backbone interact. energy: -0.077 local terms energy: -116.802506 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -424.933362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.933362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.546852 (E_RNA) where: Base-Base interactions energy: -333.402 where: short stacking energy: -119.821 Base-Backbone interact. energy: 2.274 local terms energy: -97.418589 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 3.613 (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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -617.679751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.679751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.074541 (E_RNA) where: Base-Base interactions energy: -452.545 where: short stacking energy: -174.615 Base-Backbone interact. energy: -0.238 local terms energy: -165.291248 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -601.603509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.603509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.022610 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.006 local terms energy: -157.768743 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -590.391495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.391495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.539264 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.001 local terms energy: -150.488492 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -563.461582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.461582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.817419 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.234 local terms energy: -138.814308 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -533.934108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.934108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.797814 (E_RNA) where: Base-Base interactions energy: -388.950 where: short stacking energy: -146.943 Base-Backbone interact. energy: -1.574 local terms energy: -145.273706 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -525.944104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.944104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.014309 (E_RNA) where: Base-Base interactions energy: -386.682 where: short stacking energy: -148.543 Base-Backbone interact. energy: 0.435 local terms energy: -140.766746 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -510.887745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.887745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.653490 (E_RNA) where: Base-Base interactions energy: -380.700 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.027 local terms energy: -137.385018 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -458.998095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.998095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.704949 (E_RNA) where: Base-Base interactions energy: -337.925 where: short stacking energy: -122.095 Base-Backbone interact. energy: -0.055 local terms energy: -127.725033 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 6.707 (S_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: 67 Temperature: 1.300000 Total energy: -421.641398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.641398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.457966 (E_RNA) where: Base-Base interactions energy: -311.289 where: short stacking energy: -119.076 Base-Backbone interact. energy: 1.734 local terms energy: -114.903430 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -454.084630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.084630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.754597 (E_RNA) where: Base-Base interactions energy: -338.178 where: short stacking energy: -125.620 Base-Backbone interact. energy: -0.189 local terms energy: -119.387847 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -614.571690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.571690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.815530 (E_RNA) where: Base-Base interactions energy: -442.976 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.002 local terms energy: -171.838198 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.844 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -595.638022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.638022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.915386 (E_RNA) where: Base-Base interactions energy: -436.404 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.007 local terms energy: -159.504212 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -599.281332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.281332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.683106 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.239 local terms energy: -157.571291 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -544.577813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.577813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.485033 (E_RNA) where: Base-Base interactions energy: -402.959 where: short stacking energy: -147.548 Base-Backbone interact. energy: -1.895 local terms energy: -141.630177 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -539.820164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.820164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.973732 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.851 local terms energy: -132.793355 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -514.140520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.140520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.738586 (E_RNA) where: Base-Base interactions energy: -383.606 where: short stacking energy: -142.020 Base-Backbone interact. energy: -1.023 local terms energy: -130.109778 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -37.274 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -524.926304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.926304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.493847 (E_RNA) where: Base-Base interactions energy: -401.569 where: short stacking energy: -146.780 Base-Backbone interact. energy: 0.274 local terms energy: -126.310938 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -474.869503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.869503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.365792 (E_RNA) where: Base-Base interactions energy: -346.977 where: short stacking energy: -130.806 Base-Backbone interact. energy: 0.596 local terms energy: -131.985343 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -471.862363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.862363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.941678 (E_RNA) where: Base-Base interactions energy: -352.362 where: short stacking energy: -130.334 Base-Backbone interact. energy: -0.092 local terms energy: -122.486901 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -410.853811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.853811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.345801 (E_RNA) where: Base-Base interactions energy: -320.161 where: short stacking energy: -108.268 Base-Backbone interact. energy: 3.631 local terms energy: -107.815578 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 13.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -614.028523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.028523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.317548 (E_RNA) where: Base-Base interactions energy: -447.134 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.002 local terms energy: -167.181371 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -594.167026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.167026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.292401 (E_RNA) where: Base-Base interactions energy: -444.862 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.255 local terms energy: -149.175602 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -49.167 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: 69 Temperature: 1.000000 Total energy: -606.097336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.097336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.004264 (E_RNA) where: Base-Base interactions energy: -447.894 where: short stacking energy: -174.397 Base-Backbone interact. energy: -0.002 local terms energy: -159.108626 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -552.823716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.823716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273012 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -145.243 Base-Backbone interact. energy: -1.388 local terms energy: -149.119304 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -541.824256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.824256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.484687 (E_RNA) where: Base-Base interactions energy: -402.884 where: short stacking energy: -149.505 Base-Backbone interact. energy: 0.869 local terms energy: -140.470129 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -511.182160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.182160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.737065 (E_RNA) where: Base-Base interactions energy: -373.985 where: short stacking energy: -139.756 Base-Backbone interact. energy: -0.413 local terms energy: -139.339100 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -523.800381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.800381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.696793 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.499 local terms energy: -125.300962 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -42.316 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: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -491.466929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.466929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.769704 (E_RNA) where: Base-Base interactions energy: -362.063 where: short stacking energy: -132.699 Base-Backbone interact. energy: -0.044 local terms energy: -132.662789 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -460.913093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.913093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.748323 (E_RNA) where: Base-Base interactions energy: -349.085 where: short stacking energy: -133.064 Base-Backbone interact. energy: -0.129 local terms energy: -115.535002 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -419.706022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.706022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.420292 (E_RNA) where: Base-Base interactions energy: -318.862 where: short stacking energy: -106.904 Base-Backbone interact. energy: -0.597 local terms energy: -104.961379 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -613.260307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.260307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.495329 (E_RNA) where: Base-Base interactions energy: -450.036 where: short stacking energy: -178.077 Base-Backbone interact. energy: -0.003 local terms energy: -163.456204 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -609.725833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.725833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.883051 (E_RNA) where: Base-Base interactions energy: -448.647 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.239 local terms energy: -160.997776 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -600.684762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.684762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.862446 (E_RNA) where: Base-Base interactions energy: -437.504 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.001 local terms energy: -163.434153 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -548.316235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.316235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.718621 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -148.574 Base-Backbone interact. energy: 0.601 local terms energy: -143.854484 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -38.996 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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -561.113479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.113479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.355806 (E_RNA) where: Base-Base interactions energy: -407.301 where: short stacking energy: -153.073 Base-Backbone interact. energy: -1.563 local terms energy: -153.491322 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -523.645825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.645825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.673242 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -148.106 Base-Backbone interact. energy: 0.549 local terms energy: -128.766798 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -518.489164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.489164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.991041 (E_RNA) where: Base-Base interactions energy: -384.304 where: short stacking energy: -140.514 Base-Backbone interact. energy: -0.610 local terms energy: -135.077295 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -481.130525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.130525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.599875 (E_RNA) where: Base-Base interactions energy: -360.065 where: short stacking energy: -130.151 Base-Backbone interact. energy: 1.231 local terms energy: -127.766750 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -413.787886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.787886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.724530 (E_RNA) where: Base-Base interactions energy: -315.401 where: short stacking energy: -108.944 Base-Backbone interact. energy: 1.136 local terms energy: -107.460077 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 7.937 (S_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: 70 Temperature: 1.350000 Total energy: -457.088124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.088124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.615002 (E_RNA) where: Base-Base interactions energy: -348.276 where: short stacking energy: -125.889 Base-Backbone interact. energy: 5.559 local terms energy: -117.897921 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -29.062 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: 71 Temperature: 0.900000 Total energy: -605.115710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.115710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.303156 (E_RNA) where: Base-Base interactions energy: -445.715 where: short stacking energy: -175.137 Base-Backbone interact. energy: -0.001 local terms energy: -159.586410 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.433 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: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -605.699218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.699218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.948064 (E_RNA) where: Base-Base interactions energy: -447.220 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.122 local terms energy: -158.605926 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -599.361716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.361716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.893521 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.000 local terms energy: -161.351733 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -556.639649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.639649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.153977 (E_RNA) where: Base-Base interactions energy: -413.581 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.735 local terms energy: -142.837586 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -38.973 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: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -549.408660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.408660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.895724 (E_RNA) where: Base-Base interactions energy: -414.271 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.920 local terms energy: -134.704176 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -532.598711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.598711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.288108 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.099 local terms energy: -130.034325 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -518.186021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.186021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.388924 (E_RNA) where: Base-Base interactions energy: -381.716 where: short stacking energy: -142.800 Base-Backbone interact. energy: 0.751 local terms energy: -139.424166 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -473.208133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.208133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.329544 (E_RNA) where: Base-Base interactions energy: -344.819 where: short stacking energy: -124.055 Base-Backbone interact. energy: -1.304 local terms energy: -131.206577 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -425.788097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.788097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.546041 (E_RNA) where: Base-Base interactions energy: -310.656 where: short stacking energy: -120.821 Base-Backbone interact. energy: 3.103 local terms energy: -126.992945 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -436.587139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.587139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.545280 (E_RNA) where: Base-Base interactions energy: -311.974 where: short stacking energy: -108.106 Base-Backbone interact. energy: 0.625 local terms energy: -132.195729 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 6.958 (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: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -605.397878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.397878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.657757 (E_RNA) where: Base-Base interactions energy: -443.279 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.586 local terms energy: -161.792541 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -604.810746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.810746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.210913 (E_RNA) where: Base-Base interactions energy: -442.767 where: short stacking energy: -172.961 Base-Backbone interact. energy: -0.000 local terms energy: -162.443073 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -593.879418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.879418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.252365 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.010 local terms energy: -153.469300 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -556.062845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.062845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.483711 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -142.955 Base-Backbone interact. energy: 1.510 local terms energy: -137.352483 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -533.336932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.336932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.979496 (E_RNA) where: Base-Base interactions energy: -404.674 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.210 local terms energy: -132.095044 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 3.643 (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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -530.571389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.571389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.306665 (E_RNA) where: Base-Base interactions energy: -404.180 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.549 local terms energy: -128.578233 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 2.735 (S_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: -514.912442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.912442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.816533 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.137 local terms energy: -126.836097 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 5.904 (S_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: 72 Temperature: 1.250000 Total energy: -464.775153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.775153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.780471 (E_RNA) where: Base-Base interactions energy: -341.353 where: short stacking energy: -128.043 Base-Backbone interact. energy: -0.455 local terms energy: -125.971718 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -438.262981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.262981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.330287 (E_RNA) where: Base-Base interactions energy: -320.145 where: short stacking energy: -112.192 Base-Backbone interact. energy: -0.065 local terms energy: -125.120176 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -416.101455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.101455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.013374 (E_RNA) where: Base-Base interactions energy: -317.270 where: short stacking energy: -117.628 Base-Backbone interact. energy: -0.870 local terms energy: -109.873857 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 11.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -604.925195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.925195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.374517 (E_RNA) where: Base-Base interactions energy: -445.186 where: short stacking energy: -170.698 Base-Backbone interact. energy: -0.002 local terms energy: -160.186781 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -603.784501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.784501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.208888 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.004 local terms energy: -157.725548 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -592.553367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.889402 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.000 local terms energy: -164.509435 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -558.585333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.585333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.282052 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -146.200 Base-Backbone interact. energy: -1.907 local terms energy: -150.570535 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -538.293737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.293737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.748804 (E_RNA) where: Base-Base interactions energy: -391.842 where: short stacking energy: -143.990 Base-Backbone interact. energy: -0.485 local terms energy: -149.259092 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -537.220829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.220829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.843020 (E_RNA) where: Base-Base interactions energy: -391.393 where: short stacking energy: -142.898 Base-Backbone interact. energy: 0.175 local terms energy: -146.625468 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -37.456 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: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -527.491457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.491457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.649477 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -137.737 Base-Backbone interact. energy: -0.605 local terms energy: -140.731251 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -466.520199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.520199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.981569 (E_RNA) where: Base-Base interactions energy: -348.825 where: short stacking energy: -124.730 Base-Backbone interact. energy: 1.514 local terms energy: -120.670347 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -455.295254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.295254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.148977 (E_RNA) where: Base-Base interactions energy: -343.777 where: short stacking energy: -128.851 Base-Backbone interact. energy: 0.983 local terms energy: -117.355133 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -394.540113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.540113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.225997 (E_RNA) where: Base-Base interactions energy: -296.692 where: short stacking energy: -103.478 Base-Backbone interact. energy: 0.555 local terms energy: -108.088177 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 9.686 (S_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: 74 Temperature: 0.900000 Total energy: -617.866385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.866385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.259502 (E_RNA) where: Base-Base interactions energy: -452.795 where: short stacking energy: -174.875 Base-Backbone interact. energy: -0.592 local terms energy: -164.872961 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -602.472121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.472121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.584023 (E_RNA) where: Base-Base interactions energy: -443.303 where: short stacking energy: -166.311 Base-Backbone interact. energy: 0.333 local terms energy: -159.614192 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -48.835 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: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -595.382140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.799492 (E_RNA) where: Base-Base interactions energy: -434.726 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.166 local terms energy: -160.907422 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.405 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -548.891878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.891878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.522495 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.519 local terms energy: -140.049250 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -554.167456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.167456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.523578 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -144.415 Base-Backbone interact. energy: 2.513 local terms energy: -147.926457 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -520.723724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.723724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.810583 (E_RNA) where: Base-Base interactions energy: -398.934 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.507 local terms energy: -130.770746 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -483.432030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.432030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.724667 (E_RNA) where: Base-Base interactions energy: -361.179 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.607 local terms energy: -126.938532 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -37.290 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: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -525.311229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.311229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.222184 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.346 local terms energy: -135.141712 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -431.233788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.233788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.128977 (E_RNA) where: Base-Base interactions energy: -334.467 where: short stacking energy: -108.821 Base-Backbone interact. energy: -0.850 local terms energy: -99.812167 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -3.992 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -388.767430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.767430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.903987 (E_RNA) where: Base-Base interactions energy: -297.650 where: short stacking energy: -108.570 Base-Backbone interact. energy: 2.075 local terms energy: -102.328856 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -23.536 Dist. restrs. and SS energy: 9.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -620.027525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.027525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.331745 (E_RNA) where: Base-Base interactions energy: -451.055 where: short stacking energy: -176.411 Base-Backbone interact. energy: -0.000 local terms energy: -169.276683 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -606.399413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.399413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.665116 (E_RNA) where: Base-Base interactions energy: -444.905 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.001 local terms energy: -161.759059 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -52.015 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -594.625815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.625815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.124633 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.003 local terms energy: -158.423205 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -544.591610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.591610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.872191 (E_RNA) where: Base-Base interactions energy: -409.148 where: short stacking energy: -145.701 Base-Backbone interact. energy: -1.142 local terms energy: -134.582576 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -36.612 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -526.184943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.184943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.517672 (E_RNA) where: Base-Base interactions energy: -385.521 where: short stacking energy: -143.548 Base-Backbone interact. energy: -1.410 local terms energy: -139.587160 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -502.435638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.435638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.059957 (E_RNA) where: Base-Base interactions energy: -375.809 where: short stacking energy: -136.083 Base-Backbone interact. energy: 0.023 local terms energy: -131.274169 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -508.524834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.524834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.102686 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -145.619 Base-Backbone interact. energy: -0.824 local terms energy: -134.023733 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -516.895401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.895401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.009271 (E_RNA) where: Base-Base interactions energy: -375.514 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.901 local terms energy: -141.594056 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -41.046 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: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -445.338138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.338138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.967576 (E_RNA) where: Base-Base interactions energy: -334.432 where: short stacking energy: -120.642 Base-Backbone interact. energy: 0.055 local terms energy: -114.591322 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -30.424 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -404.008052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.008052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.552496 (E_RNA) where: Base-Base interactions energy: -300.866 where: short stacking energy: -112.478 Base-Backbone interact. energy: -0.552 local terms energy: -108.134011 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -612.331221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.331221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.015541 (E_RNA) where: Base-Base interactions energy: -449.868 where: short stacking energy: -175.236 Base-Backbone interact. energy: -0.157 local terms energy: -162.991081 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -604.351012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.351012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.431725 (E_RNA) where: Base-Base interactions energy: -445.810 where: short stacking energy: -176.745 Base-Backbone interact. energy: -0.002 local terms energy: -158.619778 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -591.823173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.823173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.084197 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.195 local terms energy: -158.215293 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -47.706 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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -554.367588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.367588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.089246 (E_RNA) where: Base-Base interactions energy: -406.420 where: short stacking energy: -145.398 Base-Backbone interact. energy: 2.087 local terms energy: -150.755499 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -41.252 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: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -529.625869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.625869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.452090 (E_RNA) where: Base-Base interactions energy: -389.609 where: short stacking energy: -144.428 Base-Backbone interact. energy: 0.400 local terms energy: -146.243879 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -499.762097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.762097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.188215 (E_RNA) where: Base-Base interactions energy: -374.350 where: short stacking energy: -142.173 Base-Backbone interact. energy: 2.264 local terms energy: -129.102564 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 1.426 (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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -534.271455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.271455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.357341 (E_RNA) where: Base-Base interactions energy: -399.081 where: short stacking energy: -144.868 Base-Backbone interact. energy: 0.744 local terms energy: -137.020085 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -39.689 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: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -513.680815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.680815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.585074 (E_RNA) where: Base-Base interactions energy: -384.581 where: short stacking energy: -141.974 Base-Backbone interact. energy: 1.044 local terms energy: -135.308165 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -421.883328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.883328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.423469 (E_RNA) where: Base-Base interactions energy: -305.963 where: short stacking energy: -106.728 Base-Backbone interact. energy: 0.520 local terms energy: -121.979996 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -440.055689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.055689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.205805 (E_RNA) where: Base-Base interactions energy: -334.597 where: short stacking energy: -111.983 Base-Backbone interact. energy: -0.715 local terms energy: -110.893041 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -612.077997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.077997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.389357 (E_RNA) where: Base-Base interactions energy: -445.008 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.361 local terms energy: -167.020086 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -610.067083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.067083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.254494 (E_RNA) where: Base-Base interactions energy: -446.529 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.006 local terms energy: -163.719859 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -592.152540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.152540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.844529 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.077 local terms energy: -164.825780 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.600 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: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -545.379735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.379735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.874665 (E_RNA) where: Base-Base interactions energy: -401.081 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.646 local terms energy: -144.147656 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -569.344195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956394 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.327 local terms energy: -147.173973 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -544.444310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.444310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.983743 (E_RNA) where: Base-Base interactions energy: -395.942 where: short stacking energy: -150.636 Base-Backbone interact. energy: 0.042 local terms energy: -149.083427 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -472.896017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.896017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.333003 (E_RNA) where: Base-Base interactions energy: -356.469 where: short stacking energy: -130.914 Base-Backbone interact. energy: -0.790 local terms energy: -119.074187 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -512.194996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.194996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.758143 (E_RNA) where: Base-Base interactions energy: -389.591 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.394 local terms energy: -132.251136 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -420.360953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.360953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.889306 (E_RNA) where: Base-Base interactions energy: -321.943 where: short stacking energy: -114.354 Base-Backbone interact. energy: -1.304 local terms energy: -103.643086 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 6.528 (S_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: 77 Temperature: 1.350000 Total energy: -428.659135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.659135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.756151 (E_RNA) where: Base-Base interactions energy: -335.455 where: short stacking energy: -115.332 Base-Backbone interact. energy: -0.182 local terms energy: -97.119647 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 4.097 (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: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -611.210372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.210372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.319592 (E_RNA) where: Base-Base interactions energy: -451.023 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.001 local terms energy: -160.296226 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -609.685364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.685364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.842114 (E_RNA) where: Base-Base interactions energy: -450.368 where: short stacking energy: -173.286 Base-Backbone interact. energy: -0.122 local terms energy: -159.352181 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -52.116 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: 78 Temperature: 1.000000 Total energy: -597.346873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.346873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.741816 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -170.335 Base-Backbone interact. energy: 0.568 local terms energy: -160.494517 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.777 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: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -545.274519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.274519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.621649 (E_RNA) where: Base-Base interactions energy: -402.129 where: short stacking energy: -152.982 Base-Backbone interact. energy: 0.741 local terms energy: -144.233476 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -547.998806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.998806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.402274 (E_RNA) where: Base-Base interactions energy: -412.195 where: short stacking energy: -150.945 Base-Backbone interact. energy: -1.005 local terms energy: -135.201835 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -533.492652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.492652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.488344 (E_RNA) where: Base-Base interactions energy: -391.052 where: short stacking energy: -147.897 Base-Backbone interact. energy: -0.863 local terms energy: -145.573590 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 3.996 (S_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: 78 Temperature: 1.200000 Total energy: -512.599180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.599180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.651046 (E_RNA) where: Base-Base interactions energy: -368.748 where: short stacking energy: -138.140 Base-Backbone interact. energy: 0.367 local terms energy: -149.269758 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -460.679366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.679366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.821081 (E_RNA) where: Base-Base interactions energy: -347.153 where: short stacking energy: -124.284 Base-Backbone interact. energy: 0.917 local terms energy: -122.584535 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -441.144727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.144727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.525389 (E_RNA) where: Base-Base interactions energy: -329.242 where: short stacking energy: -120.498 Base-Backbone interact. energy: -0.133 local terms energy: -116.150085 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -3.529 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -428.452570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.452570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.512232 (E_RNA) where: Base-Base interactions energy: -314.197 where: short stacking energy: -114.195 Base-Backbone interact. energy: -0.981 local terms energy: -123.333668 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 10.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -616.914397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.914397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.034824 (E_RNA) where: Base-Base interactions energy: -453.917 where: short stacking energy: -179.558 Base-Backbone interact. energy: -0.122 local terms energy: -162.996267 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -603.976867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.976867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.071970 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.210 local terms energy: -167.098818 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -603.255553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.255553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.405122 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.128 local terms energy: -164.116679 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -548.368007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.368007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.254495 (E_RNA) where: Base-Base interactions energy: -413.249 where: short stacking energy: -154.224 Base-Backbone interact. energy: 0.537 local terms energy: -136.542943 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -532.017695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.017695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.434973 (E_RNA) where: Base-Base interactions energy: -400.614 where: short stacking energy: -154.724 Base-Backbone interact. energy: -1.326 local terms energy: -132.494434 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -519.911809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.911809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.681530 (E_RNA) where: Base-Base interactions energy: -385.923 where: short stacking energy: -141.495 Base-Backbone interact. energy: -2.214 local terms energy: -133.544121 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -42.102 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: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -517.971636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.971636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.406933 (E_RNA) where: Base-Base interactions energy: -386.559 where: short stacking energy: -137.255 Base-Backbone interact. energy: 0.239 local terms energy: -137.665960 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -483.504352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.504352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.579103 (E_RNA) where: Base-Base interactions energy: -361.653 where: short stacking energy: -125.042 Base-Backbone interact. energy: 2.244 local terms energy: -127.170317 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -461.406670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.406670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.692407 (E_RNA) where: Base-Base interactions energy: -338.581 where: short stacking energy: -121.533 Base-Backbone interact. energy: -0.517 local terms energy: -129.594626 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 7.286 (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: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -418.941842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.941842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.970009 (E_RNA) where: Base-Base interactions energy: -310.274 where: short stacking energy: -109.652 Base-Backbone interact. energy: 4.178 local terms energy: -120.873405 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -604.735214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.063603 (E_RNA) where: Base-Base interactions energy: -435.790 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.043 local terms energy: -169.230721 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -595.336168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.336168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.536555 (E_RNA) where: Base-Base interactions energy: -436.598 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.002 local terms energy: -158.936788 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -594.709111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.709111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.072044 (E_RNA) where: Base-Base interactions energy: -439.024 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.009 local terms energy: -156.057882 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -547.349087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.349087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.246461 (E_RNA) where: Base-Base interactions energy: -407.459 where: short stacking energy: -151.191 Base-Backbone interact. energy: -0.756 local terms energy: -142.031673 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 2.897 (S_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: 80 Temperature: 1.100000 Total energy: -539.828791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.828791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.092202 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -144.229 Base-Backbone interact. energy: 0.850 local terms energy: -142.374990 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -39.295 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: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -525.873810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.873810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.102018 (E_RNA) where: Base-Base interactions energy: -390.190 where: short stacking energy: -148.711 Base-Backbone interact. energy: 0.016 local terms energy: -138.928654 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 3.228 (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: 80 Temperature: 1.200000 Total energy: -515.138673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.138673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.522812 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.288 local terms energy: -132.746142 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -462.164196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.164196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.550855 (E_RNA) where: Base-Base interactions energy: -338.698 where: short stacking energy: -123.508 Base-Backbone interact. energy: 0.303 local terms energy: -132.156703 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -441.833448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.833448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.688903 (E_RNA) where: Base-Base interactions energy: -325.489 where: short stacking energy: -109.515 Base-Backbone interact. energy: 0.939 local terms energy: -119.139813 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 1.855 (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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -409.483800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.483800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.024167 (E_RNA) where: Base-Base interactions energy: -313.076 where: short stacking energy: -113.384 Base-Backbone interact. energy: 1.323 local terms energy: -103.271306 where: bonds (distance) C4'-P energy: -9.898 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -610.121397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.121397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.353026 (E_RNA) where: Base-Base interactions energy: -449.283 where: short stacking energy: -173.463 Base-Backbone interact. energy: -0.002 local terms energy: -161.069024 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.852 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -609.207439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.207439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.454332 (E_RNA) where: Base-Base interactions energy: -444.081 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.520 local terms energy: -164.853496 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -597.126299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.126299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.511541 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.122 local terms energy: -157.490840 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -544.502932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.502932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.008421 (E_RNA) where: Base-Base interactions energy: -402.441 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.424 local terms energy: -143.143125 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -539.665657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.665657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.043558 (E_RNA) where: Base-Base interactions energy: -399.621 where: short stacking energy: -145.656 Base-Backbone interact. energy: 1.382 local terms energy: -142.804803 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -529.109881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.109881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.603184 (E_RNA) where: Base-Base interactions energy: -399.087 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.653 local terms energy: -130.862620 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -494.390010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.390010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.200325 (E_RNA) where: Base-Base interactions energy: -379.976 where: short stacking energy: -140.441 Base-Backbone interact. energy: -1.188 local terms energy: -120.036086 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -453.999552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.999552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.243207 (E_RNA) where: Base-Base interactions energy: -329.005 where: short stacking energy: -122.684 Base-Backbone interact. energy: 5.320 local terms energy: -134.557986 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -29.555 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: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -444.082722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.082722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.113305 (E_RNA) where: Base-Base interactions energy: -336.265 where: short stacking energy: -117.660 Base-Backbone interact. energy: 0.081 local terms energy: -111.928992 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -394.284874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.284874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.297951 (E_RNA) where: Base-Base interactions energy: -296.291 where: short stacking energy: -107.074 Base-Backbone interact. energy: -0.990 local terms energy: -103.017301 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 6.013 (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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -615.158408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.158408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.306106 (E_RNA) where: Base-Base interactions energy: -447.368 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.000 local terms energy: -167.937384 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -53.154 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: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -601.984578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.984578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.298607 (E_RNA) where: Base-Base interactions energy: -449.340 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.006 local terms energy: -152.952567 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -592.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976862 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.001 local terms energy: -161.300838 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -549.813372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.813372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.884746 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.621 local terms energy: -151.855080 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 3.071 (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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -535.837544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.837544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.855010 (E_RNA) where: Base-Base interactions energy: -391.827 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.524 local terms energy: -146.830909 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -526.959451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.959451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.827990 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -146.840 Base-Backbone interact. energy: 1.349 local terms energy: -129.805681 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 1.869 (S_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: 82 Temperature: 1.200000 Total energy: -471.013241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.013241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.151303 (E_RNA) where: Base-Base interactions energy: -338.082 where: short stacking energy: -124.711 Base-Backbone interact. energy: -0.302 local terms energy: -135.767738 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 3.138 (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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -487.943408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.943408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.422652 (E_RNA) where: Base-Base interactions energy: -377.232 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.631 local terms energy: -115.560061 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -426.336397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.336397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.048566 (E_RNA) where: Base-Base interactions energy: -319.315 where: short stacking energy: -111.684 Base-Backbone interact. energy: 3.158 local terms energy: -114.891530 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -448.947850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.947850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.302939 (E_RNA) where: Base-Base interactions energy: -345.984 where: short stacking energy: -123.238 Base-Backbone interact. energy: 1.270 local terms energy: -107.588303 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 3.355 (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: 83 Temperature: 0.900000 Total energy: -608.880142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.143969 (E_RNA) where: Base-Base interactions energy: -444.739 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.002 local terms energy: -164.402844 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -599.983786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.983786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.387193 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.011 local terms energy: -160.687892 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -599.755262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.755262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976889 (E_RNA) where: Base-Base interactions energy: -441.951 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.008 local terms energy: -158.018163 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -49.224 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -550.862146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.862146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.693038 (E_RNA) where: Base-Base interactions energy: -414.877 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.274 local terms energy: -136.541747 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -40.070 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: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -542.419110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.419110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.851784 (E_RNA) where: Base-Base interactions energy: -398.903 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.372 local terms energy: -143.665120 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -471.535921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.535921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.785068 (E_RNA) where: Base-Base interactions energy: -348.390 where: short stacking energy: -129.592 Base-Backbone interact. energy: -0.391 local terms energy: -129.004916 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 6.249 (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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -523.898369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.898369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.527617 (E_RNA) where: Base-Base interactions energy: -385.576 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.287 local terms energy: -138.664561 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -514.487695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.487695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.099873 (E_RNA) where: Base-Base interactions energy: -380.431 where: short stacking energy: -148.694 Base-Backbone interact. energy: 1.586 local terms energy: -138.255214 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -40.165 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: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -414.412749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.412749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.726159 (E_RNA) where: Base-Base interactions energy: -311.049 where: short stacking energy: -106.144 Base-Backbone interact. energy: -1.555 local terms energy: -112.122223 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 10.313 (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: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -430.887068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.887068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.799192 (E_RNA) where: Base-Base interactions energy: -319.138 where: short stacking energy: -111.955 Base-Backbone interact. energy: 5.240 local terms energy: -123.901196 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -604.229786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.229786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.564407 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.290 local terms energy: -158.897485 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -602.859325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.859325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.905860 (E_RNA) where: Base-Base interactions energy: -440.460 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.000 local terms energy: -162.444944 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -583.987842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.407679 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.003 local terms energy: -146.594971 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -46.778 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: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -542.536434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.536434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.424583 (E_RNA) where: Base-Base interactions energy: -409.474 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.614 local terms energy: -133.336628 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -538.504130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.504130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.697788 (E_RNA) where: Base-Base interactions energy: -400.885 where: short stacking energy: -152.540 Base-Backbone interact. energy: 0.836 local terms energy: -139.758524 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -460.591393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.591393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.970770 (E_RNA) where: Base-Base interactions energy: -343.449 where: short stacking energy: -123.016 Base-Backbone interact. energy: -0.655 local terms energy: -118.866934 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 2.379 (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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -531.030654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.030654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.755055 (E_RNA) where: Base-Base interactions energy: -392.720 where: short stacking energy: -143.621 Base-Backbone interact. energy: -0.826 local terms energy: -139.208766 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -510.508336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.508336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.531176 (E_RNA) where: Base-Base interactions energy: -377.680 where: short stacking energy: -142.897 Base-Backbone interact. energy: 2.748 local terms energy: -137.598836 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -40.283 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: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -430.913302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.913302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.503271 (E_RNA) where: Base-Base interactions energy: -318.622 where: short stacking energy: -121.188 Base-Backbone interact. energy: 0.392 local terms energy: -120.273435 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -405.867755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.867755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.889268 (E_RNA) where: Base-Base interactions energy: -298.760 where: short stacking energy: -97.736 Base-Backbone interact. energy: -0.309 local terms energy: -114.819742 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: 8.022 (S_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: 85 Temperature: 0.900000 Total energy: -599.412907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.412907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.554291 (E_RNA) where: Base-Base interactions energy: -447.982 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.052 local terms energy: -151.520398 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -601.408597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.408597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664436 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.041 local terms energy: -162.060659 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -601.107433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.107433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.486823 (E_RNA) where: Base-Base interactions energy: -436.191 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.125 local terms energy: -165.170613 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -542.415533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.415533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.160695 (E_RNA) where: Base-Base interactions energy: -409.634 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.409 local terms energy: -133.117792 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -41.276 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: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -547.915771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.915771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.966378 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -145.048 Base-Backbone interact. energy: -1.101 local terms energy: -136.900398 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -530.461379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.461379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.800263 (E_RNA) where: Base-Base interactions energy: -400.259 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.035 local terms energy: -130.505913 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -446.568787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.568787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.422894 (E_RNA) where: Base-Base interactions energy: -340.483 where: short stacking energy: -115.142 Base-Backbone interact. energy: -0.689 local terms energy: -109.251105 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -502.580232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.580232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.598859 (E_RNA) where: Base-Base interactions energy: -380.740 where: short stacking energy: -145.502 Base-Backbone interact. energy: -0.164 local terms energy: -123.695374 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -427.076471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.076471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.997447 (E_RNA) where: Base-Base interactions energy: -314.808 where: short stacking energy: -114.762 Base-Backbone interact. energy: 2.016 local terms energy: -119.205881 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 4.921 (S_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: 85 Temperature: 1.350000 Total energy: -416.005577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.005577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.799386 (E_RNA) where: Base-Base interactions energy: -315.996 where: short stacking energy: -103.157 Base-Backbone interact. energy: 2.006 local terms energy: -105.809767 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 3.794 (S_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: 86 Temperature: 0.900000 Total energy: -605.390645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.390645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.631477 (E_RNA) where: Base-Base interactions energy: -444.386 where: short stacking energy: -178.755 Base-Backbone interact. energy: 0.158 local terms energy: -161.469995 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -605.255773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.255773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.596930 (E_RNA) where: Base-Base interactions energy: -443.423 where: short stacking energy: -174.819 Base-Backbone interact. energy: -0.163 local terms energy: -162.010694 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.371 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -586.928888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.928888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.056705 (E_RNA) where: Base-Base interactions energy: -440.153 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.026 local terms energy: -146.878105 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -47.347 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: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -532.048344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.048344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.966277 (E_RNA) where: Base-Base interactions energy: -391.481 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.519 local terms energy: -140.966172 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -37.574 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: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -550.405283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.405283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.821600 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.860 local terms energy: -145.046852 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -531.886875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.886875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.606652 (E_RNA) where: Base-Base interactions energy: -400.563 where: short stacking energy: -146.663 Base-Backbone interact. energy: -1.175 local terms energy: -130.868619 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -40.471 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: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -508.896015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.896015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.438633 (E_RNA) where: Base-Base interactions energy: -381.799 where: short stacking energy: -137.624 Base-Backbone interact. energy: -0.119 local terms energy: -129.520702 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 2.543 (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: 86 Temperature: 1.250000 Total energy: -440.705334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.705334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.491097 (E_RNA) where: Base-Base interactions energy: -337.398 where: short stacking energy: -121.892 Base-Backbone interact. energy: -0.116 local terms energy: -104.976831 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -423.678952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.678952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.402158 (E_RNA) where: Base-Base interactions energy: -322.138 where: short stacking energy: -114.685 Base-Backbone interact. energy: 1.473 local terms energy: -107.738067 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -438.201541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.201541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.628408 (E_RNA) where: Base-Base interactions energy: -329.787 where: short stacking energy: -117.860 Base-Backbone interact. energy: -0.804 local terms energy: -113.036646 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -612.304179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.304179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.584417 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.000 local terms energy: -168.250986 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -612.851010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.851010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.966245 (E_RNA) where: Base-Base interactions energy: -446.342 where: short stacking energy: -174.696 Base-Backbone interact. energy: -0.002 local terms energy: -166.622434 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -600.702389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.702389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897788 (E_RNA) where: Base-Base interactions energy: -439.145 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.044 local terms energy: -161.709070 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -559.708293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.708293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.937878 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -152.039 Base-Backbone interact. energy: 2.133 local terms energy: -148.674366 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -534.089638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.089638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.040883 (E_RNA) where: Base-Base interactions energy: -392.714 where: short stacking energy: -148.249 Base-Backbone interact. energy: 0.737 local terms energy: -144.063673 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 1.951 (S_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: 87 Temperature: 1.150000 Total energy: -548.060068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.060068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.489987 (E_RNA) where: Base-Base interactions energy: -408.696 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.414 local terms energy: -139.379455 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -36.151 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: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -516.165416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.165416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.285202 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -147.551 Base-Backbone interact. energy: -0.570 local terms energy: -117.222091 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -422.809549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.809549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.303210 (E_RNA) where: Base-Base interactions energy: -308.548 where: short stacking energy: -105.894 Base-Backbone interact. energy: -0.031 local terms energy: -117.724344 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 3.494 (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: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -424.720596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.720596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.450551 (E_RNA) where: Base-Base interactions energy: -318.606 where: short stacking energy: -110.006 Base-Backbone interact. energy: 1.766 local terms energy: -114.610570 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -458.358353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.358353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.515393 (E_RNA) where: Base-Base interactions energy: -342.551 where: short stacking energy: -122.319 Base-Backbone interact. energy: 0.709 local terms energy: -125.672621 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -33.527 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: 88 Temperature: 0.900000 Total energy: -603.625930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.625930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.860265 (E_RNA) where: Base-Base interactions energy: -438.009 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.335 local terms energy: -166.907092 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -609.529867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.529867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.796927 (E_RNA) where: Base-Base interactions energy: -439.331 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.001 local terms energy: -170.465568 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -603.122039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.122039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.250745 (E_RNA) where: Base-Base interactions energy: -443.645 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.001 local terms energy: -159.604190 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -536.148927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.148927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.564513 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.654 local terms energy: -131.471477 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -543.946243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.946243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.262932 (E_RNA) where: Base-Base interactions energy: -400.782 where: short stacking energy: -151.851 Base-Backbone interact. energy: 1.529 local terms energy: -145.009200 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -38.602 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: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -525.293866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.293866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.380210 (E_RNA) where: Base-Base interactions energy: -386.699 where: short stacking energy: -143.641 Base-Backbone interact. energy: -0.165 local terms energy: -141.516349 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 3.086 (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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -498.965333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.965333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.397249 (E_RNA) where: Base-Base interactions energy: -381.349 where: short stacking energy: -134.116 Base-Backbone interact. energy: -0.419 local terms energy: -118.630082 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -442.396979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.396979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.351178 (E_RNA) where: Base-Base interactions energy: -320.929 where: short stacking energy: -111.974 Base-Backbone interact. energy: -0.395 local terms energy: -129.027105 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -416.514880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.514880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.611054 (E_RNA) where: Base-Base interactions energy: -323.383 where: short stacking energy: -120.494 Base-Backbone interact. energy: -0.192 local terms energy: -102.035923 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -411.241500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.241500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.130330 (E_RNA) where: Base-Base interactions energy: -306.584 where: short stacking energy: -104.242 Base-Backbone interact. energy: -1.405 local terms energy: -114.140975 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 10.889 (S_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: 89 Temperature: 0.900000 Total energy: -608.979597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.979597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.045157 (E_RNA) where: Base-Base interactions energy: -447.990 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.448 local terms energy: -161.341183 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -606.660704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.660704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.806625 (E_RNA) where: Base-Base interactions energy: -443.008 where: short stacking energy: -171.751 Base-Backbone interact. energy: -0.042 local terms energy: -163.757167 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -609.389926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.389926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.530634 (E_RNA) where: Base-Base interactions energy: -445.293 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.157 local terms energy: -164.080910 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -550.039083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.039083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.491215 (E_RNA) where: Base-Base interactions energy: -413.422 where: short stacking energy: -145.053 Base-Backbone interact. energy: -1.222 local terms energy: -135.847019 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -547.973194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.973194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.361356 (E_RNA) where: Base-Base interactions energy: -399.394 where: short stacking energy: -150.122 Base-Backbone interact. energy: -1.128 local terms energy: -147.839496 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -37.870 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: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -523.379311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.379311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.083574 (E_RNA) where: Base-Base interactions energy: -395.474 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.354 local terms energy: -129.256299 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -483.982601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.982601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.381672 (E_RNA) where: Base-Base interactions energy: -367.851 where: short stacking energy: -137.277 Base-Backbone interact. energy: 0.448 local terms energy: -118.979010 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -439.607361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.607361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.693556 (E_RNA) where: Base-Base interactions energy: -322.272 where: short stacking energy: -119.481 Base-Backbone interact. energy: 0.728 local terms energy: -131.149515 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 13.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -440.678607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.678607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.680712 (E_RNA) where: Base-Base interactions energy: -333.858 where: short stacking energy: -127.440 Base-Backbone interact. energy: 1.538 local terms energy: -117.642458 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 9.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -401.597582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.597582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.358120 (E_RNA) where: Base-Base interactions energy: -306.420 where: short stacking energy: -101.203 Base-Backbone interact. energy: -0.936 local terms energy: -103.001890 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -605.873218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.873218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.975168 (E_RNA) where: Base-Base interactions energy: -452.271 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.003 local terms energy: -153.701236 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -46.774 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -600.518098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.518098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063289 (E_RNA) where: Base-Base interactions energy: -433.959 where: short stacking energy: -167.184 Base-Backbone interact. energy: -0.004 local terms energy: -168.400667 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -597.957970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.957970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.336352 (E_RNA) where: Base-Base interactions energy: -437.862 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.123 local terms energy: -160.351353 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -539.600563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.600563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.048927 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -144.189 Base-Backbone interact. energy: 0.147 local terms energy: -134.449439 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -549.940730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.762544 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.268 local terms energy: -144.948376 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -41.734 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: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -538.015390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.015390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.716824 (E_RNA) where: Base-Base interactions energy: -403.410 where: short stacking energy: -143.910 Base-Backbone interact. energy: -0.925 local terms energy: -134.381667 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -498.735390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.735390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.875316 (E_RNA) where: Base-Base interactions energy: -367.456 where: short stacking energy: -135.482 Base-Backbone interact. energy: 0.443 local terms energy: -133.861785 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 2.140 (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: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -437.227461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.227461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.832300 (E_RNA) where: Base-Base interactions energy: -325.105 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.274 local terms energy: -116.453320 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -424.148156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.148156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.318681 (E_RNA) where: Base-Base interactions energy: -318.208 where: short stacking energy: -119.262 Base-Backbone interact. energy: 0.386 local terms energy: -110.496113 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -412.779439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.779439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.925846 (E_RNA) where: Base-Base interactions energy: -305.666 where: short stacking energy: -100.794 Base-Backbone interact. energy: 1.005 local terms energy: -113.264287 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -616.322525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.322525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.465909 (E_RNA) where: Base-Base interactions energy: -453.612 where: short stacking energy: -173.232 Base-Backbone interact. energy: -0.041 local terms energy: -162.813223 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -49.391 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -608.283347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.283347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.531279 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -175.494 Base-Backbone interact. energy: -0.001 local terms energy: -167.448831 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.770 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: 91 Temperature: 1.000000 Total energy: -597.380984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.812098 (E_RNA) where: Base-Base interactions energy: -432.083 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.001 local terms energy: -165.728050 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -551.529636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.529636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.215321 (E_RNA) where: Base-Base interactions energy: -407.144 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.197 local terms energy: -144.874514 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -36.630 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -537.634698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.634698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.870626 (E_RNA) where: Base-Base interactions energy: -392.775 where: short stacking energy: -143.237 Base-Backbone interact. energy: -0.829 local terms energy: -148.267044 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -527.847758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.847758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.707813 (E_RNA) where: Base-Base interactions energy: -391.393 where: short stacking energy: -143.232 Base-Backbone interact. energy: -1.129 local terms energy: -136.186395 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -529.225107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.225107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.328081 (E_RNA) where: Base-Base interactions energy: -400.238 where: short stacking energy: -151.037 Base-Backbone interact. energy: 0.882 local terms energy: -132.835128 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -447.328518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.328518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.999764 (E_RNA) where: Base-Base interactions energy: -333.066 where: short stacking energy: -120.963 Base-Backbone interact. energy: 3.600 local terms energy: -121.533496 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -431.800594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.800594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.818296 (E_RNA) where: Base-Base interactions energy: -321.648 where: short stacking energy: -112.227 Base-Backbone interact. energy: 2.608 local terms energy: -117.778572 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 5.018 (S_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: 91 Temperature: 1.350000 Total energy: -409.150370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.150370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.143557 (E_RNA) where: Base-Base interactions energy: -300.140 where: short stacking energy: -109.542 Base-Backbone interact. energy: 1.183 local terms energy: -120.186952 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 9.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -615.513049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.513049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.027805 (E_RNA) where: Base-Base interactions energy: -450.756 where: short stacking energy: -176.706 Base-Backbone interact. energy: -0.171 local terms energy: -165.101297 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -609.618520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.618520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.901489 (E_RNA) where: Base-Base interactions energy: -445.464 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.128 local terms energy: -164.309867 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -590.856058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.856058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.666100 (E_RNA) where: Base-Base interactions energy: -440.940 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.151 local terms energy: -150.575217 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -49.792 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: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -540.462894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.462894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.893592 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.482 local terms energy: -133.994537 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -531.778094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.778094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.684849 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -148.754 Base-Backbone interact. energy: 0.344 local terms energy: -138.547174 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -529.655211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.655211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.880203 (E_RNA) where: Base-Base interactions energy: -397.270 where: short stacking energy: -147.260 Base-Backbone interact. energy: 2.256 local terms energy: -137.865882 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -531.531037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.531037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.719665 (E_RNA) where: Base-Base interactions energy: -402.251 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.432 local terms energy: -131.480096 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -431.817086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.817086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.022400 (E_RNA) where: Base-Base interactions energy: -323.950 where: short stacking energy: -118.568 Base-Backbone interact. energy: 5.355 local terms energy: -119.427347 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 6.205 (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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -403.654334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.654334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.612116 (E_RNA) where: Base-Base interactions energy: -297.832 where: short stacking energy: -107.084 Base-Backbone interact. energy: 1.062 local terms energy: -118.842840 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 11.958 (S_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: 92 Temperature: 1.350000 Total energy: -378.932072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.932072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.233303 (E_RNA) where: Base-Base interactions energy: -279.692 where: short stacking energy: -98.391 Base-Backbone interact. energy: 2.400 local terms energy: -111.940549 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 10.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -613.390635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.390635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.495641 (E_RNA) where: Base-Base interactions energy: -454.045 where: short stacking energy: -175.569 Base-Backbone interact. energy: -0.001 local terms energy: -160.331327 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -590.091892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.353763 (E_RNA) where: Base-Base interactions energy: -429.029 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.200 local terms energy: -161.956315 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -601.316648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.316648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602555 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.001 local terms energy: -160.130305 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -534.062206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.062206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.917955 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.513 local terms energy: -144.272971 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -535.494355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.494355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.733972 (E_RNA) where: Base-Base interactions energy: -412.636 where: short stacking energy: -151.926 Base-Backbone interact. energy: 7.848 local terms energy: -131.945916 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -532.520900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.520900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.053805 (E_RNA) where: Base-Base interactions energy: -394.058 where: short stacking energy: -144.118 Base-Backbone interact. energy: -0.144 local terms energy: -139.938493 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -522.742575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.742575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.137912 (E_RNA) where: Base-Base interactions energy: -387.785 where: short stacking energy: -142.786 Base-Backbone interact. energy: 1.321 local terms energy: -137.673399 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -451.035402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.035402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.513827 (E_RNA) where: Base-Base interactions energy: -331.051 where: short stacking energy: -108.563 Base-Backbone interact. energy: -0.434 local terms energy: -121.028610 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -411.510864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.510864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.397161 (E_RNA) where: Base-Base interactions energy: -323.285 where: short stacking energy: -112.427 Base-Backbone interact. energy: 1.785 local terms energy: -93.622672 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -9.236 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -400.890283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.890283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.657538 (E_RNA) where: Base-Base interactions energy: -301.156 where: short stacking energy: -101.686 Base-Backbone interact. energy: -0.900 local terms energy: -104.601430 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -602.630230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.630230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.908451 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.006 local terms energy: -165.111459 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -604.123264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.123264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.306430 (E_RNA) where: Base-Base interactions energy: -440.426 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.280 local terms energy: -163.600199 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -50.651 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: 94 Temperature: 1.000000 Total energy: -594.711635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.711635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.358285 (E_RNA) where: Base-Base interactions energy: -436.592 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.216 local terms energy: -158.557500 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -529.113006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.113006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.985016 (E_RNA) where: Base-Base interactions energy: -392.911 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.105 local terms energy: -136.968859 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -41.042 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: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -531.183180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.183180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.081557 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -149.698 Base-Backbone interact. energy: 0.576 local terms energy: -140.386730 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -545.931336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.931336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.142242 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -147.549 Base-Backbone interact. energy: -0.747 local terms energy: -136.548313 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -514.539244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.539244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.159327 (E_RNA) where: Base-Base interactions energy: -381.004 where: short stacking energy: -134.078 Base-Backbone interact. energy: -0.895 local terms energy: -134.261017 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -447.871375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.871375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.692513 (E_RNA) where: Base-Base interactions energy: -333.624 where: short stacking energy: -122.420 Base-Backbone interact. energy: -0.774 local terms energy: -118.294652 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -28.430 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: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -423.473419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.473419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.059468 (E_RNA) where: Base-Base interactions energy: -322.397 where: short stacking energy: -117.024 Base-Backbone interact. energy: 2.121 local terms energy: -112.783036 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 9.586 (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: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -397.107928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.107928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.891286 (E_RNA) where: Base-Base interactions energy: -305.247 where: short stacking energy: -111.145 Base-Backbone interact. energy: 2.829 local terms energy: -104.169926 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -605.379225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.379225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.565956 (E_RNA) where: Base-Base interactions energy: -441.350 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.631 local terms energy: -163.585296 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -601.419220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.419220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.879750 (E_RNA) where: Base-Base interactions energy: -447.725 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.134 local terms energy: -154.020409 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -600.169401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.169401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.437989 (E_RNA) where: Base-Base interactions energy: -437.479 where: short stacking energy: -174.932 Base-Backbone interact. energy: -0.000 local terms energy: -162.958893 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.415 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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -551.691628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.691628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.988983 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -148.346 Base-Backbone interact. energy: 3.287 local terms energy: -150.010510 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -513.394770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.394770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.560810 (E_RNA) where: Base-Base interactions energy: -388.997 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.095 local terms energy: -126.468852 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -538.635950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.635950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.058818 (E_RNA) where: Base-Base interactions energy: -407.136 where: short stacking energy: -146.139 Base-Backbone interact. energy: 0.513 local terms energy: -132.435448 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -38.525 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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -535.766801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.766801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.905165 (E_RNA) where: Base-Base interactions energy: -398.416 where: short stacking energy: -146.310 Base-Backbone interact. energy: 3.236 local terms energy: -141.724682 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -422.714748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.714748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.170100 (E_RNA) where: Base-Base interactions energy: -317.684 where: short stacking energy: -117.749 Base-Backbone interact. energy: 0.575 local terms energy: -113.061192 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 7.455 (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: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -424.865911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.865911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.857789 (E_RNA) where: Base-Base interactions energy: -325.560 where: short stacking energy: -123.520 Base-Backbone interact. energy: -0.854 local terms energy: -103.443068 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 4.992 (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: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -392.980483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.980483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.721568 (E_RNA) where: Base-Base interactions energy: -311.451 where: short stacking energy: -104.223 Base-Backbone interact. energy: 2.573 local terms energy: -90.356130 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -603.111094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.111094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.379091 (E_RNA) where: Base-Base interactions energy: -440.640 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.123 local terms energy: -162.616002 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -605.891180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.891180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.141463 (E_RNA) where: Base-Base interactions energy: -446.967 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.001 local terms energy: -159.173514 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -605.525409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.525409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.567990 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -174.341 Base-Backbone interact. energy: -0.280 local terms energy: -165.072653 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -51.705 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -551.310837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.310837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.784210 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.725 local terms energy: -145.929160 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -524.107462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.107462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.042170 (E_RNA) where: Base-Base interactions energy: -398.667 where: short stacking energy: -140.854 Base-Backbone interact. energy: -0.106 local terms energy: -126.269572 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -37.727 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: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -527.905633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.905633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.829956 (E_RNA) where: Base-Base interactions energy: -389.654 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.599 local terms energy: -141.577149 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 3.924 (S_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: 96 Temperature: 1.200000 Total energy: -450.898809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.898809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.642817 (E_RNA) where: Base-Base interactions energy: -338.394 where: short stacking energy: -130.313 Base-Backbone interact. energy: 1.818 local terms energy: -122.066193 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -528.154920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.154920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.324357 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -156.814 Base-Backbone interact. energy: 0.514 local terms energy: -138.913938 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -39.309 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: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -442.050583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.050583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.498327 (E_RNA) where: Base-Base interactions energy: -324.058 where: short stacking energy: -115.298 Base-Backbone interact. energy: -1.348 local terms energy: -120.092103 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -389.861649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.861649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.003158 (E_RNA) where: Base-Base interactions energy: -294.487 where: short stacking energy: -110.020 Base-Backbone interact. energy: -0.083 local terms energy: -101.432383 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -611.646417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.646417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.578762 (E_RNA) where: Base-Base interactions energy: -450.271 where: short stacking energy: -175.187 Base-Backbone interact. energy: -0.002 local terms energy: -162.305595 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.932 (S_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: -606.210317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.210317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.287128 (E_RNA) where: Base-Base interactions energy: -446.906 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.019 local terms energy: -159.362777 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -603.850501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.850501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.954535 (E_RNA) where: Base-Base interactions energy: -440.506 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.002 local terms energy: -163.446953 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -50.138 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: 97 Temperature: 1.050000 Total energy: -534.259128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.259128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.796645 (E_RNA) where: Base-Base interactions energy: -397.018 where: short stacking energy: -139.741 Base-Backbone interact. energy: -0.695 local terms energy: -137.084017 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -545.485504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.485504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.296858 (E_RNA) where: Base-Base interactions energy: -405.704 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.592 local terms energy: -140.808271 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -538.010911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.010911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.327775 (E_RNA) where: Base-Base interactions energy: -400.424 where: short stacking energy: -149.970 Base-Backbone interact. energy: 3.393 local terms energy: -142.297034 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -451.415538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.415538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.625467 (E_RNA) where: Base-Base interactions energy: -331.837 where: short stacking energy: -125.501 Base-Backbone interact. energy: -0.801 local terms energy: -125.987672 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -528.116169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.116169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.983385 (E_RNA) where: Base-Base interactions energy: -395.761 where: short stacking energy: -151.536 Base-Backbone interact. energy: -2.884 local terms energy: -131.338036 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -440.376588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.376588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.583089 (E_RNA) where: Base-Base interactions energy: -323.355 where: short stacking energy: -118.018 Base-Backbone interact. energy: -1.432 local terms energy: -121.795988 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 6.207 (S_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: 97 Temperature: 1.350000 Total energy: -373.002868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.002868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.924445 (E_RNA) where: Base-Base interactions energy: -285.377 where: short stacking energy: -109.314 Base-Backbone interact. energy: 1.677 local terms energy: -100.224774 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 10.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -623.253422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.253422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.439102 (E_RNA) where: Base-Base interactions energy: -452.052 where: short stacking energy: -175.606 Base-Backbone interact. energy: -0.001 local terms energy: -171.386122 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -595.966194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.966194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.368124 (E_RNA) where: Base-Base interactions energy: -446.026 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.005 local terms energy: -150.337828 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -596.938050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.331200 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.045 local terms energy: -167.627814 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -543.940168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.940168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.929740 (E_RNA) where: Base-Base interactions energy: -406.231 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.146 local terms energy: -138.552669 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.990 (S_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: 98 Temperature: 1.100000 Total energy: -527.291124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.291124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.085976 (E_RNA) where: Base-Base interactions energy: -387.427 where: short stacking energy: -140.131 Base-Backbone interact. energy: -1.027 local terms energy: -139.793077 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -536.712450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.712450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.112726 (E_RNA) where: Base-Base interactions energy: -398.933 where: short stacking energy: -143.155 Base-Backbone interact. energy: 0.074 local terms energy: -140.253271 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -527.407998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.407998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.773231 (E_RNA) where: Base-Base interactions energy: -381.982 where: short stacking energy: -136.027 Base-Backbone interact. energy: -1.142 local terms energy: -145.649598 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -462.492634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.492634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.874035 (E_RNA) where: Base-Base interactions energy: -348.169 where: short stacking energy: -130.090 Base-Backbone interact. energy: 1.585 local terms energy: -126.290323 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 10.381 (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: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -421.714936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.714936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.576361 (E_RNA) where: Base-Base interactions energy: -323.184 where: short stacking energy: -116.293 Base-Backbone interact. energy: 4.864 local terms energy: -107.255821 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -375.213595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.213595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.964781 (E_RNA) where: Base-Base interactions energy: -290.944 where: short stacking energy: -102.907 Base-Backbone interact. energy: -0.730 local terms energy: -93.290407 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 9.751 (S_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: -615.514941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.514941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.590731 (E_RNA) where: Base-Base interactions energy: -452.796 where: short stacking energy: -177.083 Base-Backbone interact. energy: -0.401 local terms energy: -162.394107 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -600.439387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.439387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.603507 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.044 local terms energy: -160.349870 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -592.221994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.221994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.875049 (E_RNA) where: Base-Base interactions energy: -436.023 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.019 local terms energy: -156.832338 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -49.386 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: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -542.938550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.938550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.607032 (E_RNA) where: Base-Base interactions energy: -402.580 where: short stacking energy: -145.347 Base-Backbone interact. energy: -0.038 local terms energy: -140.988757 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -525.278651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.278651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.495466 (E_RNA) where: Base-Base interactions energy: -391.064 where: short stacking energy: -143.065 Base-Backbone interact. energy: -0.431 local terms energy: -136.628343 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -523.796506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.796506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.285357 (E_RNA) where: Base-Base interactions energy: -382.833 where: short stacking energy: -150.535 Base-Backbone interact. energy: 0.305 local terms energy: -144.757129 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -42.036 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: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -540.397375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.397375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.772507 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -137.498 Base-Backbone interact. energy: 2.273 local terms energy: -149.764808 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -452.512001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.512001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.117847 (E_RNA) where: Base-Base interactions energy: -344.816 where: short stacking energy: -118.080 Base-Backbone interact. energy: 3.309 local terms energy: -121.611531 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 10.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -441.612211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.612211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.515440 (E_RNA) where: Base-Base interactions energy: -325.967 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.003 local terms energy: -119.545549 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 3.903 (S_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: 99 Temperature: 1.350000 Total energy: -380.572999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.572999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.743425 (E_RNA) where: Base-Base interactions energy: -292.893 where: short stacking energy: -99.538 Base-Backbone interact. energy: -0.641 local terms energy: -104.209430 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 17.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -607.749201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.749201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.251852 (E_RNA) where: Base-Base interactions energy: -444.799 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.041 local terms energy: -163.411795 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -50.298 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: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -608.324708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.324708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.514720 (E_RNA) where: Base-Base interactions energy: -441.242 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.000 local terms energy: -167.272173 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -600.375023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.375023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.527130 (E_RNA) where: Base-Base interactions energy: -438.086 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.003 local terms energy: -162.438023 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -535.897846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.897846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.625630 (E_RNA) where: Base-Base interactions energy: -402.756 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.613 local terms energy: -133.255984 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -35.077 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: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -543.948420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.948420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.066114 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -150.748 Base-Backbone interact. energy: 7.254 local terms energy: -145.247756 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -518.292282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.292282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.102985 (E_RNA) where: Base-Base interactions energy: -392.887 where: short stacking energy: -142.598 Base-Backbone interact. energy: 2.718 local terms energy: -132.252477 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 3.811 (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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -537.021039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.021039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.248630 (E_RNA) where: Base-Base interactions energy: -404.819 where: short stacking energy: -150.826 Base-Backbone interact. energy: 1.951 local terms energy: -137.380606 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 3.228 (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: 100 Temperature: 1.250000 Total energy: -454.752948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.752948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.898145 (E_RNA) where: Base-Base interactions energy: -357.667 where: short stacking energy: -131.029 Base-Backbone interact. energy: -0.662 local terms energy: -103.569374 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 7.145 (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: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -428.731536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.731536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.268990 (E_RNA) where: Base-Base interactions energy: -335.555 where: short stacking energy: -118.877 Base-Backbone interact. energy: 5.538 local terms energy: -102.251486 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -401.225629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.225629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.777550 (E_RNA) where: Base-Base interactions energy: -310.669 where: short stacking energy: -114.651 Base-Backbone interact. energy: -0.169 local terms energy: -102.939881 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 12.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -608.403753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.403753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.553860 (E_RNA) where: Base-Base interactions energy: -449.098 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.157 local terms energy: -159.298198 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -51.030 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -600.502305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.502305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884499 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.007 local terms energy: -160.606058 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -49.857 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: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -606.468057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.468057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.723105 (E_RNA) where: Base-Base interactions energy: -442.174 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.158 local terms energy: -164.391105 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -541.390068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.390068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.503047 (E_RNA) where: Base-Base interactions energy: -397.628 where: short stacking energy: -144.529 Base-Backbone interact. energy: -0.482 local terms energy: -144.393717 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -570.859075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.859075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.096051 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -162.043 Base-Backbone interact. energy: 2.721 local terms energy: -146.085376 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -42.604 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: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -534.467702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.467702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.326818 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -146.697 Base-Backbone interact. energy: -0.652 local terms energy: -133.676983 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -528.711247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.711247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.810711 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.910 local terms energy: -128.680491 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -456.832735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.832735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.000770 (E_RNA) where: Base-Base interactions energy: -357.926 where: short stacking energy: -123.527 Base-Backbone interact. energy: 1.445 local terms energy: -108.519790 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -426.553282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.553282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.411544 (E_RNA) where: Base-Base interactions energy: -317.620 where: short stacking energy: -107.855 Base-Backbone interact. energy: 1.146 local terms energy: -113.937265 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -27.786 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -412.171372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.171372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.570917 (E_RNA) where: Base-Base interactions energy: -311.816 where: short stacking energy: -107.373 Base-Backbone interact. energy: -1.589 local terms energy: -112.165084 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 13.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -619.402102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.402102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.587649 (E_RNA) where: Base-Base interactions energy: -450.832 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.001 local terms energy: -168.755140 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -601.734299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.734299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.215648 (E_RNA) where: Base-Base interactions energy: -444.944 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.319 local terms energy: -156.952372 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -605.421178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.421178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.521062 (E_RNA) where: Base-Base interactions energy: -436.991 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.044 local terms energy: -168.486557 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -531.241680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.241680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.859230 (E_RNA) where: Base-Base interactions energy: -390.270 where: short stacking energy: -147.439 Base-Backbone interact. energy: -0.162 local terms energy: -142.427977 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -539.919132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.919132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.381963 (E_RNA) where: Base-Base interactions energy: -397.350 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.773 local terms energy: -144.258869 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -538.055996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.055996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.435900 (E_RNA) where: Base-Base interactions energy: -393.462 where: short stacking energy: -152.049 Base-Backbone interact. energy: 2.578 local terms energy: -150.551270 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 3.380 (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: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -534.676170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.676170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.913691 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -150.503 Base-Backbone interact. energy: 4.923 local terms energy: -133.909237 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -451.652259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.652259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.275818 (E_RNA) where: Base-Base interactions energy: -333.485 where: short stacking energy: -118.171 Base-Backbone interact. energy: 0.018 local terms energy: -122.808729 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -408.058396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.058396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.688314 (E_RNA) where: Base-Base interactions energy: -305.128 where: short stacking energy: -113.186 Base-Backbone interact. energy: 2.750 local terms energy: -110.309720 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -407.630873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.630873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.708836 (E_RNA) where: Base-Base interactions energy: -328.242 where: short stacking energy: -119.549 Base-Backbone interact. energy: 2.872 local terms energy: -98.338239 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 16.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -613.336809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.336809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.586974 (E_RNA) where: Base-Base interactions energy: -450.833 where: short stacking energy: -174.962 Base-Backbone interact. energy: -0.291 local terms energy: -162.463139 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.034 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: 103 Temperature: 0.950000 Total energy: -613.237299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.237299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.567932 (E_RNA) where: Base-Base interactions energy: -452.805 where: short stacking energy: -174.752 Base-Backbone interact. energy: -0.001 local terms energy: -160.761232 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -600.617008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.617008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151182 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -173.004 Base-Backbone interact. energy: -0.041 local terms energy: -157.547175 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -554.110919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.110919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758162 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -155.553 Base-Backbone interact. energy: 0.092 local terms energy: -144.734717 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.647 (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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -525.753005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.753005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.950781 (E_RNA) where: Base-Base interactions energy: -395.612 where: short stacking energy: -140.373 Base-Backbone interact. energy: 0.561 local terms energy: -131.899529 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -528.658534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.658534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.341435 (E_RNA) where: Base-Base interactions energy: -397.493 where: short stacking energy: -143.403 Base-Backbone interact. energy: -0.446 local terms energy: -131.402035 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -509.352470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.352470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.742156 (E_RNA) where: Base-Base interactions energy: -387.721 where: short stacking energy: -143.909 Base-Backbone interact. energy: -0.715 local terms energy: -124.306186 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 3.390 (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: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -460.813722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.813722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.899020 (E_RNA) where: Base-Base interactions energy: -340.252 where: short stacking energy: -114.342 Base-Backbone interact. energy: 0.975 local terms energy: -127.621948 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -423.216220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.216220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.466911 (E_RNA) where: Base-Base interactions energy: -326.337 where: short stacking energy: -121.726 Base-Backbone interact. energy: -0.363 local terms energy: -102.767048 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 6.251 (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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -402.355051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.355051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.705376 (E_RNA) where: Base-Base interactions energy: -302.116 where: short stacking energy: -111.386 Base-Backbone interact. energy: 0.457 local terms energy: -114.046205 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 13.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -603.153772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.153772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.656101 (E_RNA) where: Base-Base interactions energy: -443.744 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.001 local terms energy: -159.910772 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -47.073 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: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -605.840052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.840052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.409434 (E_RNA) where: Base-Base interactions energy: -448.529 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.003 local terms energy: -157.877367 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.870 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: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -600.289318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.289318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.753506 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.002 local terms energy: -165.158959 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -51.097 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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -545.032728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.032728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.647156 (E_RNA) where: Base-Base interactions energy: -398.530 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.330 local terms energy: -146.787250 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -41.204 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: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -523.401788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.401788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.152438 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -145.458 Base-Backbone interact. energy: -0.015 local terms energy: -127.069624 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -35.378 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: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -526.229354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.229354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.167226 (E_RNA) where: Base-Base interactions energy: -392.296 where: short stacking energy: -143.640 Base-Backbone interact. energy: 0.710 local terms energy: -136.580696 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -532.772229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.772229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.730554 (E_RNA) where: Base-Base interactions energy: -401.118 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.956 local terms energy: -132.656817 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -40.185 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: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -442.700179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.700179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.874143 (E_RNA) where: Base-Base interactions energy: -346.439 where: short stacking energy: -121.471 Base-Backbone interact. energy: -1.432 local terms energy: -103.002623 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -431.912641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.912641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.316422 (E_RNA) where: Base-Base interactions energy: -322.466 where: short stacking energy: -118.853 Base-Backbone interact. energy: -1.619 local terms energy: -109.231549 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 1.404 (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: 104 Temperature: 1.350000 Total energy: -374.030404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.030404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.730091 (E_RNA) where: Base-Base interactions energy: -277.946 where: short stacking energy: -105.120 Base-Backbone interact. energy: 2.611 local terms energy: -112.395696 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 13.700 (S_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: 105 Temperature: 0.900000 Total energy: -608.870193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.870193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.060134 (E_RNA) where: Base-Base interactions energy: -447.216 where: short stacking energy: -175.097 Base-Backbone interact. energy: -0.123 local terms energy: -161.720580 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -609.783723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.783723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.902730 (E_RNA) where: Base-Base interactions energy: -447.124 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.000 local terms energy: -162.778383 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.539 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: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -595.559141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.559141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.297615 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.163 local terms energy: -162.265202 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -555.201043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.201043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.740640 (E_RNA) where: Base-Base interactions energy: -411.508 where: short stacking energy: -150.871 Base-Backbone interact. energy: 0.840 local terms energy: -145.072552 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -42.833 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: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -533.064236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.064236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.987017 (E_RNA) where: Base-Base interactions energy: -397.292 where: short stacking energy: -146.459 Base-Backbone interact. energy: 0.186 local terms energy: -136.881242 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -533.680368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.680368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.902469 (E_RNA) where: Base-Base interactions energy: -399.061 where: short stacking energy: -149.658 Base-Backbone interact. energy: -1.070 local terms energy: -137.771155 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -37.921 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: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -518.867135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.867135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.124365 (E_RNA) where: Base-Base interactions energy: -380.501 where: short stacking energy: -140.710 Base-Backbone interact. energy: -0.425 local terms energy: -139.198994 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -435.489860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.489860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.561222 (E_RNA) where: Base-Base interactions energy: -323.573 where: short stacking energy: -114.641 Base-Backbone interact. energy: 0.222 local terms energy: -116.210350 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -432.746714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.746714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.285562 (E_RNA) where: Base-Base interactions energy: -325.327 where: short stacking energy: -123.023 Base-Backbone interact. energy: 0.507 local terms energy: -115.465458 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -380.445139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.445139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.935066 (E_RNA) where: Base-Base interactions energy: -289.653 where: short stacking energy: -103.101 Base-Backbone interact. energy: -0.615 local terms energy: -102.666975 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -18.747 Dist. restrs. and SS energy: 12.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -619.774718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.774718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.087474 (E_RNA) where: Base-Base interactions energy: -456.639 where: short stacking energy: -177.766 Base-Backbone interact. energy: -0.001 local terms energy: -164.557705 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -603.029692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.029692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.287080 (E_RNA) where: Base-Base interactions energy: -437.314 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.000 local terms energy: -166.164705 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -53.066 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -599.440350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.440350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.742936 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.160 local terms energy: -160.952081 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -538.592069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.592069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.860347 (E_RNA) where: Base-Base interactions energy: -391.792 where: short stacking energy: -146.168 Base-Backbone interact. energy: -1.446 local terms energy: -145.621947 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -39.866 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: 106 Temperature: 1.100000 Total energy: -536.645489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.645489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.218027 (E_RNA) where: Base-Base interactions energy: -397.006 where: short stacking energy: -145.682 Base-Backbone interact. energy: -0.548 local terms energy: -139.663618 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -511.322520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.322520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.058797 (E_RNA) where: Base-Base interactions energy: -372.704 where: short stacking energy: -132.873 Base-Backbone interact. energy: -0.344 local terms energy: -139.010229 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -516.917168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.917168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.675228 (E_RNA) where: Base-Base interactions energy: -390.505 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.558 local terms energy: -127.612072 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -423.934988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.934988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.444682 (E_RNA) where: Base-Base interactions energy: -314.174 where: short stacking energy: -109.944 Base-Backbone interact. energy: 3.495 local terms energy: -115.765834 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -424.143158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.143158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.785966 (E_RNA) where: Base-Base interactions energy: -321.120 where: short stacking energy: -117.444 Base-Backbone interact. energy: 1.715 local terms energy: -111.381649 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -397.956897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.956897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.190793 (E_RNA) where: Base-Base interactions energy: -310.196 where: short stacking energy: -112.964 Base-Backbone interact. energy: -0.257 local terms energy: -97.738094 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 10.234 (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: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -606.874524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.874524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.230400 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -176.517 Base-Backbone interact. energy: -0.001 local terms energy: -162.044166 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -611.173083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.173083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.330552 (E_RNA) where: Base-Base interactions energy: -454.476 where: short stacking energy: -176.238 Base-Backbone interact. energy: -0.000 local terms energy: -157.664671 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -600.803703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.803703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.273712 (E_RNA) where: Base-Base interactions energy: -442.925 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.001 local terms energy: -158.347769 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -558.595685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.595685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.954580 (E_RNA) where: Base-Base interactions energy: -409.464 where: short stacking energy: -153.361 Base-Backbone interact. energy: -1.071 local terms energy: -149.364422 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -537.444742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.444742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.098391 (E_RNA) where: Base-Base interactions energy: -390.341 where: short stacking energy: -145.499 Base-Backbone interact. energy: 0.062 local terms energy: -148.819021 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -523.603560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.603560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.934083 (E_RNA) where: Base-Base interactions energy: -381.200 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.410 local terms energy: -142.323968 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -502.985629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.985629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.216540 (E_RNA) where: Base-Base interactions energy: -380.180 where: short stacking energy: -138.405 Base-Backbone interact. energy: 0.218 local terms energy: -125.482441 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -441.944285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.944285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.646984 (E_RNA) where: Base-Base interactions energy: -333.470 where: short stacking energy: -120.462 Base-Backbone interact. energy: -0.181 local terms energy: -111.996003 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 3.703 (S_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: 107 Temperature: 1.300000 Total energy: -395.508884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.508884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.719648 (E_RNA) where: Base-Base interactions energy: -294.161 where: short stacking energy: -100.283 Base-Backbone interact. energy: 0.176 local terms energy: -107.734220 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -388.668517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.668517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.069459 (E_RNA) where: Base-Base interactions energy: -304.822 where: short stacking energy: -105.157 Base-Backbone interact. energy: 0.160 local terms energy: -99.407745 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 15.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -612.873137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.873137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.049919 (E_RNA) where: Base-Base interactions energy: -451.198 where: short stacking energy: -173.764 Base-Backbone interact. energy: -0.000 local terms energy: -161.851175 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -601.841388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.841388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.078794 (E_RNA) where: Base-Base interactions energy: -441.813 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.174 local terms energy: -160.092673 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.603 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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -597.657187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.657187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.446421 (E_RNA) where: Base-Base interactions energy: -444.593 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.413 local terms energy: -153.777283 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -547.855467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.855467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.243187 (E_RNA) where: Base-Base interactions energy: -407.058 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.666 local terms energy: -140.538988 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -534.957937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.957937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.111169 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.139 local terms energy: -138.089220 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -534.139885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.139885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.470757 (E_RNA) where: Base-Base interactions energy: -403.657 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.790 local terms energy: -131.024609 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -41.035 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -501.511022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.511022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.435752 (E_RNA) where: Base-Base interactions energy: -366.966 where: short stacking energy: -140.424 Base-Backbone interact. energy: 0.000 local terms energy: -137.470370 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 2.925 (S_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: 108 Temperature: 1.250000 Total energy: -426.115997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.115997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.654085 (E_RNA) where: Base-Base interactions energy: -314.479 where: short stacking energy: -114.014 Base-Backbone interact. energy: 1.944 local terms energy: -121.119093 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -400.757356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.757356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.532516 (E_RNA) where: Base-Base interactions energy: -299.996 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.068 local terms energy: -107.469445 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -440.167119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.167119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.953209 (E_RNA) where: Base-Base interactions energy: -339.703 where: short stacking energy: -120.627 Base-Backbone interact. energy: 1.257 local terms energy: -106.507178 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -613.894707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.894707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.263092 (E_RNA) where: Base-Base interactions energy: -452.902 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.172 local terms energy: -161.188906 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -600.363517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.363517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.491678 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.005 local terms energy: -164.115306 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -50.301 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -599.614203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.614203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.880580 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.006 local terms energy: -167.667885 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -560.209218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.209218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.759059 (E_RNA) where: Base-Base interactions energy: -418.220 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.610 local terms energy: -141.929461 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -531.018474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.018474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.340162 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -143.859 Base-Backbone interact. energy: 0.389 local terms energy: -138.620101 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -533.760907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.760907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.102467 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -151.999 Base-Backbone interact. energy: -0.319 local terms energy: -135.659969 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -501.671985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.671985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.051082 (E_RNA) where: Base-Base interactions energy: -372.689 where: short stacking energy: -132.720 Base-Backbone interact. energy: -0.769 local terms energy: -129.592845 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -32.984 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: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -397.946677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.946677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.209412 (E_RNA) where: Base-Base interactions energy: -297.375 where: short stacking energy: -100.398 Base-Backbone interact. energy: 0.831 local terms energy: -109.665588 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 8.263 (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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -430.067225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.067225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.400678 (E_RNA) where: Base-Base interactions energy: -310.419 where: short stacking energy: -109.112 Base-Backbone interact. energy: 0.508 local terms energy: -127.489785 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -458.690212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.690212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.253145 (E_RNA) where: Base-Base interactions energy: -333.699 where: short stacking energy: -117.199 Base-Backbone interact. energy: -0.094 local terms energy: -129.460737 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 4.563 (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: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -608.088165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.088165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.293797 (E_RNA) where: Base-Base interactions energy: -444.916 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.575 local terms energy: -162.802983 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -609.719148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.719148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.987316 (E_RNA) where: Base-Base interactions energy: -444.326 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.588 local terms energy: -165.073349 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -51.483 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -604.875905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.875905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.190851 (E_RNA) where: Base-Base interactions energy: -447.101 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.006 local terms energy: -158.420365 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -547.714206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.714206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.457780 (E_RNA) where: Base-Base interactions energy: -406.932 where: short stacking energy: -149.857 Base-Backbone interact. energy: 4.920 local terms energy: -146.445719 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -538.006084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.006084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.694313 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.115 local terms energy: -140.381115 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -535.982996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.982996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.931581 (E_RNA) where: Base-Base interactions energy: -404.922 where: short stacking energy: -149.325 Base-Backbone interact. energy: 1.100 local terms energy: -138.428993 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -491.097013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.097013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.612145 (E_RNA) where: Base-Base interactions energy: -366.570 where: short stacking energy: -131.084 Base-Backbone interact. energy: 0.158 local terms energy: -127.200362 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -400.500240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.500240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.749934 (E_RNA) where: Base-Base interactions energy: -313.286 where: short stacking energy: -100.151 Base-Backbone interact. energy: 6.688 local terms energy: -102.152102 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -498.320015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.320015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.907278 (E_RNA) where: Base-Base interactions energy: -373.352 where: short stacking energy: -136.709 Base-Backbone interact. energy: -0.161 local terms energy: -125.394759 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -419.118284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.118284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.307930 (E_RNA) where: Base-Base interactions energy: -311.762 where: short stacking energy: -114.825 Base-Backbone interact. energy: -1.008 local terms energy: -111.538554 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -27.243 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: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -613.233849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.233849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.458920 (E_RNA) where: Base-Base interactions energy: -453.324 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.042 local terms energy: -160.092568 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -49.847 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: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -597.679265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.679265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.178461 (E_RNA) where: Base-Base interactions energy: -441.972 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.183 local terms energy: -156.661706 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -598.848315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.848315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.186824 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.003 local terms energy: -160.334879 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -536.973893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.973893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783686 (E_RNA) where: Base-Base interactions energy: -384.656 where: short stacking energy: -145.312 Base-Backbone interact. energy: 0.645 local terms energy: -157.801565 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 4.810 (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: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -553.265972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.265972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.644279 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.499 local terms energy: -148.253751 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -43.142 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: 111 Temperature: 1.150000 Total energy: -510.787860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.787860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.530062 (E_RNA) where: Base-Base interactions energy: -370.479 where: short stacking energy: -132.424 Base-Backbone interact. energy: 1.060 local terms energy: -145.217122 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -520.781911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.781911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.640293 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -147.573 Base-Backbone interact. energy: 1.082 local terms energy: -119.015389 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -9.935 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -500.594153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.594153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.579479 (E_RNA) where: Base-Base interactions energy: -377.004 where: short stacking energy: -141.581 Base-Backbone interact. energy: -0.148 local terms energy: -127.427193 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -400.383868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.383868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.087016 (E_RNA) where: Base-Base interactions energy: -308.532 where: short stacking energy: -108.047 Base-Backbone interact. energy: 1.025 local terms energy: -105.580584 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 12.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -403.337300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.337300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.248359 (E_RNA) where: Base-Base interactions energy: -323.012 where: short stacking energy: -122.908 Base-Backbone interact. energy: 1.274 local terms energy: -90.510046 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 8.911 (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: 112 Temperature: 0.900000 Total energy: -615.595102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.595102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.969418 (E_RNA) where: Base-Base interactions energy: -446.498 where: short stacking energy: -175.082 Base-Backbone interact. energy: -0.001 local terms energy: -170.571331 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -609.521145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.521145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.784243 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.082 local terms energy: -165.118315 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -600.461821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.461821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.097541 (E_RNA) where: Base-Base interactions energy: -439.317 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.001 local terms energy: -161.779680 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -48.693 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: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -549.816358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.521173 (E_RNA) where: Base-Base interactions energy: -414.189 where: short stacking energy: -158.373 Base-Backbone interact. energy: 1.626 local terms energy: -137.958568 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -539.193586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.193586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.807005 (E_RNA) where: Base-Base interactions energy: -398.502 where: short stacking energy: -152.089 Base-Backbone interact. energy: 0.536 local terms energy: -141.841439 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -41.217 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: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -511.121801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.121801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.899923 (E_RNA) where: Base-Base interactions energy: -377.871 where: short stacking energy: -135.136 Base-Backbone interact. energy: -0.276 local terms energy: -133.752257 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -35.611 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -514.155131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.155131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.161806 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -147.200 Base-Backbone interact. energy: 0.545 local terms energy: -125.316304 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 4.007 (S_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: 112 Temperature: 1.250000 Total energy: -518.896510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.896510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.725501 (E_RNA) where: Base-Base interactions energy: -381.872 where: short stacking energy: -142.585 Base-Backbone interact. energy: 1.705 local terms energy: -140.558680 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -435.159551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.159551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.913448 (E_RNA) where: Base-Base interactions energy: -336.381 where: short stacking energy: -116.449 Base-Backbone interact. energy: 2.320 local terms energy: -104.852558 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 3.754 (S_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: 112 Temperature: 1.350000 Total energy: -395.927513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.927513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.400338 (E_RNA) where: Base-Base interactions energy: -295.393 where: short stacking energy: -105.144 Base-Backbone interact. energy: 1.312 local terms energy: -109.319766 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -613.813366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.813366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.093262 (E_RNA) where: Base-Base interactions energy: -452.500 where: short stacking energy: -175.887 Base-Backbone interact. energy: -0.197 local terms energy: -163.802721 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -612.836676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.836676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.197718 (E_RNA) where: Base-Base interactions energy: -444.325 where: short stacking energy: -174.825 Base-Backbone interact. energy: -0.575 local terms energy: -168.473926 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -602.869636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.869636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.129039 (E_RNA) where: Base-Base interactions energy: -438.891 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.122 local terms energy: -164.115864 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -48.430 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -542.007960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.007960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.841528 (E_RNA) where: Base-Base interactions energy: -397.296 where: short stacking energy: -152.425 Base-Backbone interact. energy: -1.197 local terms energy: -144.348262 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -41.583 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -541.225155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.225155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.088883 (E_RNA) where: Base-Base interactions energy: -392.130 where: short stacking energy: -147.643 Base-Backbone interact. energy: 2.393 local terms energy: -152.351705 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -43.374 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: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -526.726433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.726433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.413680 (E_RNA) where: Base-Base interactions energy: -391.041 where: short stacking energy: -147.254 Base-Backbone interact. energy: -0.521 local terms energy: -141.851040 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -501.502396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.502396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.814895 (E_RNA) where: Base-Base interactions energy: -376.613 where: short stacking energy: -143.229 Base-Backbone interact. energy: -0.325 local terms energy: -129.012560 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -501.950959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.950959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.254677 (E_RNA) where: Base-Base interactions energy: -381.222 where: short stacking energy: -145.794 Base-Backbone interact. energy: -2.582 local terms energy: -120.432167 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -449.968474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.968474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.797909 (E_RNA) where: Base-Base interactions energy: -329.836 where: short stacking energy: -117.685 Base-Backbone interact. energy: 3.299 local terms energy: -127.261689 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -391.006266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.006266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.518060 (E_RNA) where: Base-Base interactions energy: -292.229 where: short stacking energy: -97.571 Base-Backbone interact. energy: -0.555 local terms energy: -104.734218 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 6.512 (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: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -617.244884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.244884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.640241 (E_RNA) where: Base-Base interactions energy: -445.203 where: short stacking energy: -174.008 Base-Backbone interact. energy: -0.243 local terms energy: -172.965168 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -608.180504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.180504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.545038 (E_RNA) where: Base-Base interactions energy: -442.201 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.001 local terms energy: -168.068495 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -558.487842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.487842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.502689 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -152.354 Base-Backbone interact. energy: 0.192 local terms energy: -153.411778 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -43.052 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: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -589.542000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.783348 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.002 local terms energy: -158.236894 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -51.711 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: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -531.998355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.998355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.832946 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -142.730 Base-Backbone interact. energy: 0.945 local terms energy: -138.370183 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 2.835 (S_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: 114 Temperature: 1.150000 Total energy: -534.283079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.283079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.549781 (E_RNA) where: Base-Base interactions energy: -402.592 where: short stacking energy: -154.785 Base-Backbone interact. energy: 0.408 local terms energy: -132.365249 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -39.135 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: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -516.643960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.643960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.426290 (E_RNA) where: Base-Base interactions energy: -397.322 where: short stacking energy: -146.944 Base-Backbone interact. energy: 0.751 local terms energy: -122.034911 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -493.897129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.897129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.972852 (E_RNA) where: Base-Base interactions energy: -374.931 where: short stacking energy: -137.579 Base-Backbone interact. energy: 4.148 local terms energy: -124.718296 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -421.322014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.322014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.836626 (E_RNA) where: Base-Base interactions energy: -311.441 where: short stacking energy: -106.780 Base-Backbone interact. energy: 0.277 local terms energy: -116.672235 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 6.515 (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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -370.387746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.387746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.806404 (E_RNA) where: Base-Base interactions energy: -279.289 where: short stacking energy: -101.008 Base-Backbone interact. energy: 2.836 local terms energy: -106.353537 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 12.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -611.706322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.706322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.384025 (E_RNA) where: Base-Base interactions energy: -443.911 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.001 local terms energy: -169.144600 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.678 (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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -597.200204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.200204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596995 (E_RNA) where: Base-Base interactions energy: -438.775 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.197 local terms energy: -159.249139 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -543.601074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.601074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.633624 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.825 local terms energy: -137.976242 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -590.992130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.992130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.145115 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.004 local terms energy: -160.387225 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -555.376568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.376568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.870532 (E_RNA) where: Base-Base interactions energy: -413.730 where: short stacking energy: -144.815 Base-Backbone interact. energy: -0.871 local terms energy: -141.269179 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -544.543324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.543324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.784219 (E_RNA) where: Base-Base interactions energy: -406.261 where: short stacking energy: -151.077 Base-Backbone interact. energy: 0.305 local terms energy: -138.828247 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -40.673 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: 115 Temperature: 1.200000 Total energy: -525.680586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.680586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.867356 (E_RNA) where: Base-Base interactions energy: -397.666 where: short stacking energy: -148.900 Base-Backbone interact. energy: 0.556 local terms energy: -129.771439 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -424.072084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.072084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.795069 (E_RNA) where: Base-Base interactions energy: -312.006 where: short stacking energy: -112.159 Base-Backbone interact. energy: 0.448 local terms energy: -118.236762 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 5.723 (S_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: 115 Temperature: 1.300000 Total energy: -474.083602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.083602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.246277 (E_RNA) where: Base-Base interactions energy: -345.939 where: short stacking energy: -111.740 Base-Backbone interact. energy: -0.028 local terms energy: -130.279486 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -367.845998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.845998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.921214 (E_RNA) where: Base-Base interactions energy: -270.662 where: short stacking energy: -99.584 Base-Backbone interact. energy: -1.017 local terms energy: -105.242034 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -611.753340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.753340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.520072 (E_RNA) where: Base-Base interactions energy: -452.582 where: short stacking energy: -176.153 Base-Backbone interact. energy: -0.157 local terms energy: -159.781096 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -603.345414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.345414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.433766 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.001 local terms energy: -162.603447 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -595.460052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.460052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.035725 (E_RNA) where: Base-Base interactions energy: -439.776 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.000 local terms energy: -156.259385 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -49.950 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: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -549.994595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.994595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.676976 (E_RNA) where: Base-Base interactions energy: -406.344 where: short stacking energy: -154.995 Base-Backbone interact. energy: 0.187 local terms energy: -144.520488 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -41.248 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -560.307196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.307196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.867106 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -154.319 Base-Backbone interact. energy: -0.460 local terms energy: -144.117405 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -39.420 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: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -538.334572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.334572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.317742 (E_RNA) where: Base-Base interactions energy: -397.153 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.575 local terms energy: -142.589188 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 1.983 (S_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: -528.567789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.567789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.349688 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -140.256 Base-Backbone interact. energy: -1.857 local terms energy: -130.911920 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -411.438040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.438040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.691852 (E_RNA) where: Base-Base interactions energy: -309.400 where: short stacking energy: -116.004 Base-Backbone interact. energy: 2.221 local terms energy: -112.513084 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 8.254 (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: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -480.058417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.058417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.468044 (E_RNA) where: Base-Base interactions energy: -356.594 where: short stacking energy: -135.809 Base-Backbone interact. energy: -0.196 local terms energy: -125.677729 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -37.083 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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -346.834938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.834938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.424003 (E_RNA) where: Base-Base interactions energy: -256.279 where: short stacking energy: -95.067 Base-Backbone interact. energy: -0.119 local terms energy: -102.025168 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 11.589 (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: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -610.133528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.133528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.561762 (E_RNA) where: Base-Base interactions energy: -447.074 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.002 local terms energy: -163.486174 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -609.177893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.177893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.474843 (E_RNA) where: Base-Base interactions energy: -447.359 where: short stacking energy: -174.395 Base-Backbone interact. energy: -0.002 local terms energy: -162.851128 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -594.399815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.399815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887494 (E_RNA) where: Base-Base interactions energy: -435.947 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.001 local terms energy: -158.939500 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -49.416 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: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -555.068886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.068886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.745872 (E_RNA) where: Base-Base interactions energy: -405.707 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.855 local terms energy: -150.183911 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -547.458017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.458017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.753896 (E_RNA) where: Base-Base interactions energy: -400.894 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.449 local terms energy: -146.410716 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -533.538325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.538325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.800887 (E_RNA) where: Base-Base interactions energy: -397.139 where: short stacking energy: -141.434 Base-Backbone interact. energy: -0.291 local terms energy: -136.370521 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -511.971829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.971829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.636163 (E_RNA) where: Base-Base interactions energy: -396.129 where: short stacking energy: -142.373 Base-Backbone interact. energy: 4.520 local terms energy: -124.026396 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -38.039 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: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -477.168138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.168138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.650560 (E_RNA) where: Base-Base interactions energy: -355.808 where: short stacking energy: -137.198 Base-Backbone interact. energy: 0.172 local terms energy: -127.035417 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -385.251481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.251481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.863863 (E_RNA) where: Base-Base interactions energy: -296.477 where: short stacking energy: -107.113 Base-Backbone interact. energy: 0.533 local terms energy: -98.919852 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -373.064060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.064060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.925880 (E_RNA) where: Base-Base interactions energy: -298.969 where: short stacking energy: -105.826 Base-Backbone interact. energy: 6.489 local terms energy: -92.445446 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 11.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -604.424562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.424562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.814426 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.001 local terms energy: -165.486456 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -603.878835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.878835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.223591 (E_RNA) where: Base-Base interactions energy: -441.946 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.001 local terms energy: -162.276216 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.956 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: 118 Temperature: 1.000000 Total energy: -602.829556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.289701 (E_RNA) where: Base-Base interactions energy: -444.427 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.292 local terms energy: -158.569898 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -535.574221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.574221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.641377 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -150.464 Base-Backbone interact. energy: 1.475 local terms energy: -142.428824 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -547.517105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.872639 (E_RNA) where: Base-Base interactions energy: -400.919 where: short stacking energy: -152.432 Base-Backbone interact. energy: -0.463 local terms energy: -147.150052 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -530.136601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.136601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.757893 (E_RNA) where: Base-Base interactions energy: -395.920 where: short stacking energy: -145.371 Base-Backbone interact. energy: -1.719 local terms energy: -133.119746 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -515.518391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.518391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.043822 (E_RNA) where: Base-Base interactions energy: -386.246 where: short stacking energy: -138.798 Base-Backbone interact. energy: 2.366 local terms energy: -136.689230 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -499.094841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.094841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.863099 (E_RNA) where: Base-Base interactions energy: -365.631 where: short stacking energy: -132.308 Base-Backbone interact. energy: 0.288 local terms energy: -135.520087 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -353.165184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.165184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.347985 (E_RNA) where: Base-Base interactions energy: -255.150 where: short stacking energy: -88.235 Base-Backbone interact. energy: 0.290 local terms energy: -111.488822 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 13.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -374.897028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.897028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.244779 (E_RNA) where: Base-Base interactions energy: -272.506 where: short stacking energy: -109.932 Base-Backbone interact. energy: -0.451 local terms energy: -119.288202 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 17.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -602.548226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.548226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.789416 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -173.549 Base-Backbone interact. energy: -0.003 local terms energy: -165.574875 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -604.226256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.226256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.620101 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.003 local terms energy: -167.541059 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -52.096 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: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -604.247727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.247727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.876750 (E_RNA) where: Base-Base interactions energy: -446.493 where: short stacking energy: -176.120 Base-Backbone interact. energy: -0.001 local terms energy: -161.307954 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.926 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -549.870337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.870337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.142174 (E_RNA) where: Base-Base interactions energy: -412.667 where: short stacking energy: -156.430 Base-Backbone interact. energy: 4.686 local terms energy: -142.161104 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -540.567744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.567744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.144720 (E_RNA) where: Base-Base interactions energy: -400.358 where: short stacking energy: -148.750 Base-Backbone interact. energy: 1.240 local terms energy: -142.026536 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -517.474394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.474394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.336769 (E_RNA) where: Base-Base interactions energy: -402.892 where: short stacking energy: -146.140 Base-Backbone interact. energy: 5.499 local terms energy: -126.943475 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 6.862 (S_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: 119 Temperature: 1.200000 Total energy: -526.659223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.659223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.695477 (E_RNA) where: Base-Base interactions energy: -395.251 where: short stacking energy: -145.082 Base-Backbone interact. energy: 1.329 local terms energy: -138.091892 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -507.687090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.687090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.371700 (E_RNA) where: Base-Base interactions energy: -370.372 where: short stacking energy: -137.761 Base-Backbone interact. energy: -0.897 local terms energy: -137.102965 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -37.703 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -370.692167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.692167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.626800 (E_RNA) where: Base-Base interactions energy: -275.433 where: short stacking energy: -100.357 Base-Backbone interact. energy: -1.361 local terms energy: -104.832350 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -350.004301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.004301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.768666 (E_RNA) where: Base-Base interactions energy: -262.940 where: short stacking energy: -106.723 Base-Backbone interact. energy: 0.248 local terms energy: -103.076974 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 15.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -609.289522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.289522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.353636 (E_RNA) where: Base-Base interactions energy: -444.652 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.158 local terms energy: -164.543742 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -604.037281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.037281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.181924 (E_RNA) where: Base-Base interactions energy: -451.452 where: short stacking energy: -175.908 Base-Backbone interact. energy: -0.001 local terms energy: -155.406248 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.677 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -596.967295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.100730 (E_RNA) where: Base-Base interactions energy: -449.365 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.003 local terms energy: -147.733351 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -550.871023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.871023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.146725 (E_RNA) where: Base-Base interactions energy: -407.083 where: short stacking energy: -148.792 Base-Backbone interact. energy: 0.485 local terms energy: -145.549324 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -541.498512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.498512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.689676 (E_RNA) where: Base-Base interactions energy: -397.818 where: short stacking energy: -149.456 Base-Backbone interact. energy: 4.272 local terms energy: -151.143650 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -529.068530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.068530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.015469 (E_RNA) where: Base-Base interactions energy: -385.972 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.854 local terms energy: -143.189015 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -518.014369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.014369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.088040 (E_RNA) where: Base-Base interactions energy: -377.767 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.265 local terms energy: -142.055583 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -528.807647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.807647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.655122 (E_RNA) where: Base-Base interactions energy: -390.664 where: short stacking energy: -149.597 Base-Backbone interact. energy: 2.001 local terms energy: -141.151234 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -381.634107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.634107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.548528 (E_RNA) where: Base-Base interactions energy: -294.341 where: short stacking energy: -106.268 Base-Backbone interact. energy: -1.326 local terms energy: -94.881485 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -352.984599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.984599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.726039 (E_RNA) where: Base-Base interactions energy: -263.810 where: short stacking energy: -86.325 Base-Backbone interact. energy: 1.035 local terms energy: -103.950830 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 13.741 (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: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -615.003306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.003306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.355626 (E_RNA) where: Base-Base interactions energy: -447.878 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.001 local terms energy: -167.476625 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -604.353171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.353171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.896236 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.388 local terms energy: -160.211936 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -600.040198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.040198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210579 (E_RNA) where: Base-Base interactions energy: -438.602 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.002 local terms energy: -161.912256 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.170 (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: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -546.671409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.671409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.475496 (E_RNA) where: Base-Base interactions energy: -410.666 where: short stacking energy: -151.029 Base-Backbone interact. energy: 1.644 local terms energy: -140.452903 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -542.930607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.930607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.969479 (E_RNA) where: Base-Base interactions energy: -395.135 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.620 local terms energy: -149.214139 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -526.068991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.068991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.196644 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -143.318 Base-Backbone interact. energy: -0.079 local terms energy: -134.936155 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -36.924 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: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -515.162674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.162674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.097530 (E_RNA) where: Base-Base interactions energy: -374.845 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.455 local terms energy: -141.798162 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -515.329317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.329317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.731263 (E_RNA) where: Base-Base interactions energy: -390.833 where: short stacking energy: -139.497 Base-Backbone interact. energy: -1.028 local terms energy: -124.328337 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -381.080389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.080389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.433670 (E_RNA) where: Base-Base interactions energy: -293.192 where: short stacking energy: -107.274 Base-Backbone interact. energy: 0.240 local terms energy: -100.481839 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 12.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -351.210247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.210247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.342976 (E_RNA) where: Base-Base interactions energy: -263.719 where: short stacking energy: -92.872 Base-Backbone interact. energy: 1.380 local terms energy: -104.004595 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 15.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -611.932593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.932593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.548371 (E_RNA) where: Base-Base interactions energy: -446.475 where: short stacking energy: -177.779 Base-Backbone interact. energy: -0.001 local terms energy: -166.073021 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.117 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: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -600.610655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.610655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.782332 (E_RNA) where: Base-Base interactions energy: -435.943 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.122 local terms energy: -164.717195 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -587.298057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.298057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.709090 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.013 local terms energy: -152.721539 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -550.136356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.136356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.473250 (E_RNA) where: Base-Base interactions energy: -414.626 where: short stacking energy: -152.782 Base-Backbone interact. energy: 0.636 local terms energy: -136.483370 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -537.952640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.952640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.996813 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.671 local terms energy: -141.059192 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -528.565360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.565360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.013391 (E_RNA) where: Base-Base interactions energy: -393.232 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.071 local terms energy: -135.710598 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -37.677 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: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -538.426858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.426858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.550123 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.981 local terms energy: -130.555790 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -483.096490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.096490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.328891 (E_RNA) where: Base-Base interactions energy: -360.824 where: short stacking energy: -131.177 Base-Backbone interact. energy: -0.109 local terms energy: -125.395859 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -435.868778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.868778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.182067 (E_RNA) where: Base-Base interactions energy: -318.666 where: short stacking energy: -121.616 Base-Backbone interact. energy: 1.686 local terms energy: -121.202439 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -362.378360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.378360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.791176 (E_RNA) where: Base-Base interactions energy: -271.971 where: short stacking energy: -94.023 Base-Backbone interact. energy: 0.021 local terms energy: -101.841129 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 11.413 (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: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -605.880064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.880064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.018089 (E_RNA) where: Base-Base interactions energy: -444.186 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.002 local terms energy: -161.865500 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -602.268223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.268223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.358149 (E_RNA) where: Base-Base interactions energy: -436.088 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.041 local terms energy: -166.800659 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -601.990873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.990873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190764 (E_RNA) where: Base-Base interactions energy: -442.093 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.402 local terms energy: -159.696024 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -550.684209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.684209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.014283 (E_RNA) where: Base-Base interactions energy: -407.555 where: short stacking energy: -150.818 Base-Backbone interact. energy: -0.782 local terms energy: -144.676879 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -532.646835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.646835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.229388 (E_RNA) where: Base-Base interactions energy: -404.562 where: short stacking energy: -151.049 Base-Backbone interact. energy: 0.367 local terms energy: -129.033976 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -533.671586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.671586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.338651 (E_RNA) where: Base-Base interactions energy: -404.976 where: short stacking energy: -150.683 Base-Backbone interact. energy: -0.156 local terms energy: -129.446846 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.667 (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: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -511.258390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.258390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.430860 (E_RNA) where: Base-Base interactions energy: -372.636 where: short stacking energy: -135.909 Base-Backbone interact. energy: 0.242 local terms energy: -140.037006 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -38.099 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: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -508.066471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.066471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.022319 (E_RNA) where: Base-Base interactions energy: -374.875 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.046 local terms energy: -135.101959 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -456.012458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.012458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.688300 (E_RNA) where: Base-Base interactions energy: -334.112 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.333 local terms energy: -129.243445 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -368.714668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.714668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.686964 (E_RNA) where: Base-Base interactions energy: -294.351 where: short stacking energy: -111.868 Base-Backbone interact. energy: -1.448 local terms energy: -89.887955 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -10.260 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 16.972 (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: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -612.748208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.748208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.969594 (E_RNA) where: Base-Base interactions energy: -448.373 where: short stacking energy: -176.335 Base-Backbone interact. energy: -0.013 local terms energy: -164.654044 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -598.444876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.444876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.631673 (E_RNA) where: Base-Base interactions energy: -432.728 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.001 local terms energy: -165.903288 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -597.468916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.468916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.946720 (E_RNA) where: Base-Base interactions energy: -443.898 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.001 local terms energy: -154.047756 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.861 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: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -555.673844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.673844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.698101 (E_RNA) where: Base-Base interactions energy: -404.652 where: short stacking energy: -149.978 Base-Backbone interact. energy: 1.792 local terms energy: -153.837964 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -40.191 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -556.866224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.866224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.654226 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.732 local terms energy: -139.435145 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -39.237 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: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -539.892335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.892335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.476946 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -141.994 Base-Backbone interact. energy: -1.690 local terms energy: -147.693941 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -510.460405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.460405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.761934 (E_RNA) where: Base-Base interactions energy: -379.335 where: short stacking energy: -136.291 Base-Backbone interact. energy: 1.561 local terms energy: -133.987997 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 1.302 (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: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -518.402742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.402742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.520644 (E_RNA) where: Base-Base interactions energy: -384.032 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.275 local terms energy: -135.214229 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -39.543 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -460.732444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.732444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.901371 (E_RNA) where: Base-Base interactions energy: -338.080 where: short stacking energy: -127.822 Base-Backbone interact. energy: -1.137 local terms energy: -131.685027 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 10.169 (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: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -370.166740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.166740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.885935 (E_RNA) where: Base-Base interactions energy: -289.150 where: short stacking energy: -111.195 Base-Backbone interact. energy: 5.217 local terms energy: -102.953509 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 16.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -611.564712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.564712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.890337 (E_RNA) where: Base-Base interactions energy: -451.910 where: short stacking energy: -176.581 Base-Backbone interact. energy: -0.003 local terms energy: -159.977684 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -52.055 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: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -596.861628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.861628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.159119 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -171.741 Base-Backbone interact. energy: -0.211 local terms energy: -153.567937 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -49.170 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: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -596.246402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.246402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.274350 (E_RNA) where: Base-Base interactions energy: -434.908 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.000 local terms energy: -161.365666 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.377 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: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -552.795923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.795923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.517030 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.762 local terms energy: -142.052460 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -42.759 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -531.893722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.893722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.296176 (E_RNA) where: Base-Base interactions energy: -393.660 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.580 local terms energy: -140.055821 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -537.157390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.157390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.840439 (E_RNA) where: Base-Base interactions energy: -400.104 where: short stacking energy: -153.283 Base-Backbone interact. energy: 0.075 local terms energy: -137.811239 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -516.429859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.429859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.805195 (E_RNA) where: Base-Base interactions energy: -388.764 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.261 local terms energy: -128.780169 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -469.386348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.386348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.170229 (E_RNA) where: Base-Base interactions energy: -342.477 where: short stacking energy: -126.987 Base-Backbone interact. energy: -0.205 local terms energy: -131.487546 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 4.784 (S_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: 125 Temperature: 1.300000 Total energy: -511.747955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.747955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.223326 (E_RNA) where: Base-Base interactions energy: -376.790 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.045 local terms energy: -136.388881 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -38.708 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: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -352.949892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.949892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.748305 (E_RNA) where: Base-Base interactions energy: -259.301 where: short stacking energy: -102.548 Base-Backbone interact. energy: 0.435 local terms energy: -113.882706 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 19.798 (S_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: -618.968225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.968225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.078338 (E_RNA) where: Base-Base interactions energy: -457.476 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.000 local terms energy: -161.602338 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -602.802902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.802902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.951903 (E_RNA) where: Base-Base interactions energy: -444.827 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.003 local terms energy: -158.916590 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -595.829304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.829304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179835 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.004 local terms energy: -158.540146 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -549.922350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.922350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.129791 (E_RNA) where: Base-Base interactions energy: -407.075 where: short stacking energy: -158.958 Base-Backbone interact. energy: 0.325 local terms energy: -143.379030 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -547.325647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.325647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669383 (E_RNA) where: Base-Base interactions energy: -416.650 where: short stacking energy: -157.974 Base-Backbone interact. energy: 0.590 local terms energy: -131.609471 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -532.745406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.745406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.233181 (E_RNA) where: Base-Base interactions energy: -389.723 where: short stacking energy: -140.090 Base-Backbone interact. energy: -2.042 local terms energy: -142.468102 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -41.366 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -522.384296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.384296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.650308 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -144.967 Base-Backbone interact. energy: 2.807 local terms energy: -140.109499 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 1.266 (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: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -462.317221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.317221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.809452 (E_RNA) where: Base-Base interactions energy: -349.643 where: short stacking energy: -123.353 Base-Backbone interact. energy: -0.918 local terms energy: -115.248665 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 3.492 (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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -502.247107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.247107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.894158 (E_RNA) where: Base-Base interactions energy: -374.325 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.004 local terms energy: -128.565342 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -373.114807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.114807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.816529 (E_RNA) where: Base-Base interactions energy: -279.909 where: short stacking energy: -109.734 Base-Backbone interact. energy: -0.594 local terms energy: -106.314068 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 13.702 (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: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -608.119463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.119463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.346768 (E_RNA) where: Base-Base interactions energy: -445.331 where: short stacking energy: -175.056 Base-Backbone interact. energy: -0.001 local terms energy: -163.015104 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -603.350709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.350709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.507299 (E_RNA) where: Base-Base interactions energy: -442.664 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.002 local terms energy: -160.840896 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.636 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: 127 Temperature: 1.000000 Total energy: -599.864825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.864825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.172416 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -171.782 Base-Backbone interact. energy: 0.937 local terms energy: -159.779727 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -50.467 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -546.705007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.705007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.991059 (E_RNA) where: Base-Base interactions energy: -404.131 where: short stacking energy: -149.944 Base-Backbone interact. energy: -1.477 local terms energy: -145.118274 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -538.826559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.826559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.702793 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -161.801 Base-Backbone interact. energy: -1.347 local terms energy: -137.109676 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 2.876 (S_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: 127 Temperature: 1.150000 Total energy: -536.228932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.228932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.818127 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -151.746 Base-Backbone interact. energy: 0.019 local terms energy: -129.749167 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -525.385513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.385513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.058250 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -146.434 Base-Backbone interact. energy: -1.232 local terms energy: -139.088529 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -38.044 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -476.420800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.420800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.943050 (E_RNA) where: Base-Base interactions energy: -354.696 where: short stacking energy: -133.431 Base-Backbone interact. energy: 2.644 local terms energy: -126.891015 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -499.516969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.516969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.320387 (E_RNA) where: Base-Base interactions energy: -365.699 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.227 local terms energy: -138.393647 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -372.992862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.992862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.784714 (E_RNA) where: Base-Base interactions energy: -270.687 where: short stacking energy: -105.038 Base-Backbone interact. energy: -1.689 local terms energy: -112.408977 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 11.792 (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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -615.395314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.395314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.679741 (E_RNA) where: Base-Base interactions energy: -449.415 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.477 local terms energy: -165.787164 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -604.605797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.605797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.234016 (E_RNA) where: Base-Base interactions energy: -445.406 where: short stacking energy: -175.801 Base-Backbone interact. energy: -0.002 local terms energy: -159.826397 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.629 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: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -595.519280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.519280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.337240 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.163 local terms energy: -164.857652 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -560.080976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.080976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.773828 (E_RNA) where: Base-Base interactions energy: -418.714 where: short stacking energy: -149.780 Base-Backbone interact. energy: 0.266 local terms energy: -143.052542 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -530.129171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.129171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.426086 (E_RNA) where: Base-Base interactions energy: -396.380 where: short stacking energy: -147.478 Base-Backbone interact. energy: -0.928 local terms energy: -138.117778 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -538.660547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.660547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.023439 (E_RNA) where: Base-Base interactions energy: -402.907 where: short stacking energy: -142.178 Base-Backbone interact. energy: -0.027 local terms energy: -137.089901 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -517.826310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.826310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.674001 (E_RNA) where: Base-Base interactions energy: -395.300 where: short stacking energy: -154.810 Base-Backbone interact. energy: 1.529 local terms energy: -125.866878 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -464.735511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.735511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.452139 (E_RNA) where: Base-Base interactions energy: -344.897 where: short stacking energy: -120.603 Base-Backbone interact. energy: 1.048 local terms energy: -124.603696 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 3.717 (S_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: 128 Temperature: 1.300000 Total energy: -508.844133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.844133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.592350 (E_RNA) where: Base-Base interactions energy: -386.764 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.764 local terms energy: -122.064927 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -37.190 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: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -396.146913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.146913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.017243 (E_RNA) where: Base-Base interactions energy: -303.327 where: short stacking energy: -118.814 Base-Backbone interact. energy: -0.713 local terms energy: -101.977779 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -617.609867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.609867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.788307 (E_RNA) where: Base-Base interactions energy: -453.752 where: short stacking energy: -173.793 Base-Backbone interact. energy: -0.001 local terms energy: -164.375072 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -610.976931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.220943 (E_RNA) where: Base-Base interactions energy: -450.304 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.001 local terms energy: -160.915916 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -593.524804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.524804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.170181 (E_RNA) where: Base-Base interactions energy: -434.764 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.011 local terms energy: -159.395260 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -52.196 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: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -540.622259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.622259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.602528 (E_RNA) where: Base-Base interactions energy: -405.523 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.995 local terms energy: -136.084438 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 1.980 (S_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: 129 Temperature: 1.100000 Total energy: -540.366546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.366546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.069587 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.779 local terms energy: -138.989436 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -536.571376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.571376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.892039 (E_RNA) where: Base-Base interactions energy: -399.921 where: short stacking energy: -151.792 Base-Backbone interact. energy: 0.557 local terms energy: -139.528408 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -526.330991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.330991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.308203 (E_RNA) where: Base-Base interactions energy: -395.101 where: short stacking energy: -140.653 Base-Backbone interact. energy: 1.308 local terms energy: -133.514782 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -500.906014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.906014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.121471 (E_RNA) where: Base-Base interactions energy: -368.100 where: short stacking energy: -133.609 Base-Backbone interact. energy: 0.083 local terms energy: -138.104747 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -459.281820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.281820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.092604 (E_RNA) where: Base-Base interactions energy: -348.019 where: short stacking energy: -131.178 Base-Backbone interact. energy: 6.324 local terms energy: -121.397094 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -388.694969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.694969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.294936 (E_RNA) where: Base-Base interactions energy: -289.421 where: short stacking energy: -106.590 Base-Backbone interact. energy: -0.538 local terms energy: -119.335883 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 20.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -613.412805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.412805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.452937 (E_RNA) where: Base-Base interactions energy: -450.532 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.001 local terms energy: -162.920115 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -607.694028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.694028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.884660 (E_RNA) where: Base-Base interactions energy: -445.285 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.282 local terms energy: -162.317618 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -50.493 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -605.153029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.722896 (E_RNA) where: Base-Base interactions energy: -441.313 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.282 local terms energy: -164.428832 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -547.200602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.200602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.701521 (E_RNA) where: Base-Base interactions energy: -406.803 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.892 local terms energy: -140.007111 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -548.903039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.903039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.528173 (E_RNA) where: Base-Base interactions energy: -410.050 where: short stacking energy: -150.490 Base-Backbone interact. energy: 0.703 local terms energy: -140.208679 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.625 (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: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -541.302151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.302151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.144096 (E_RNA) where: Base-Base interactions energy: -406.441 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.579 local terms energy: -135.880701 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -524.381610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.381610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.353696 (E_RNA) where: Base-Base interactions energy: -397.044 where: short stacking energy: -140.829 Base-Backbone interact. energy: -0.267 local terms energy: -128.042803 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -36.961 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: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -504.603203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.603203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.894243 (E_RNA) where: Base-Base interactions energy: -374.217 where: short stacking energy: -140.212 Base-Backbone interact. energy: -0.789 local terms energy: -131.888993 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -442.132439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.132439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.483437 (E_RNA) where: Base-Base interactions energy: -336.962 where: short stacking energy: -125.380 Base-Backbone interact. energy: -0.557 local terms energy: -111.054659 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -395.176146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.176146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.934960 (E_RNA) where: Base-Base interactions energy: -287.957 where: short stacking energy: -111.479 Base-Backbone interact. energy: -0.904 local terms energy: -119.073981 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 12.759 (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: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -611.628834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.628834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.844560 (E_RNA) where: Base-Base interactions energy: -447.765 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.007 local terms energy: -164.071980 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -605.676349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.676349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.812477 (E_RNA) where: Base-Base interactions energy: -443.750 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.003 local terms energy: -162.782611 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -604.796974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.796974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.241023 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.282 local terms energy: -163.242039 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -550.233211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.233211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.526481 (E_RNA) where: Base-Base interactions energy: -393.254 where: short stacking energy: -147.451 Base-Backbone interact. energy: 0.505 local terms energy: -162.805186 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -535.353116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.353116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.803318 (E_RNA) where: Base-Base interactions energy: -399.005 where: short stacking energy: -152.452 Base-Backbone interact. energy: 3.366 local terms energy: -144.164356 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -534.384414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.384414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.903639 (E_RNA) where: Base-Base interactions energy: -392.231 where: short stacking energy: -145.256 Base-Backbone interact. energy: -1.980 local terms energy: -140.692355 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -510.753100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.753100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.038327 (E_RNA) where: Base-Base interactions energy: -376.729 where: short stacking energy: -139.904 Base-Backbone interact. energy: -0.074 local terms energy: -137.235140 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 3.285 (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: 131 Temperature: 1.250000 Total energy: -509.205539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.205539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.812649 (E_RNA) where: Base-Base interactions energy: -375.907 where: short stacking energy: -142.551 Base-Backbone interact. energy: 0.072 local terms energy: -133.977445 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -38.977 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: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -442.196343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.196343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.248688 (E_RNA) where: Base-Base interactions energy: -331.997 where: short stacking energy: -120.112 Base-Backbone interact. energy: -1.148 local terms energy: -115.103886 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 6.052 (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: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -392.414326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.414326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.726904 (E_RNA) where: Base-Base interactions energy: -298.348 where: short stacking energy: -109.827 Base-Backbone interact. energy: 5.305 local terms energy: -112.683495 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 13.313 (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: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -606.792582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.792582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.861363 (E_RNA) where: Base-Base interactions energy: -452.538 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.001 local terms energy: -155.366821 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -603.064033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.064033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.291124 (E_RNA) where: Base-Base interactions energy: -443.815 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.786 local terms energy: -158.690656 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -603.833872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.833872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.964888 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.576 local terms energy: -163.824218 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -51.097 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: 132 Temperature: 1.050000 Total energy: -559.556761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.556761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.620331 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -155.277 Base-Backbone interact. energy: 2.088 local terms energy: -147.903136 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -551.645240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.645240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.299924 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.948 local terms energy: -143.423108 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -39.507 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: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -549.943874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.943874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350196 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -153.859 Base-Backbone interact. energy: 1.312 local terms energy: -138.984492 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -37.623 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: 132 Temperature: 1.200000 Total energy: -518.440913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.440913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.811018 (E_RNA) where: Base-Base interactions energy: -395.050 where: short stacking energy: -151.576 Base-Backbone interact. energy: 2.854 local terms energy: -129.615495 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -508.432564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.432564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.291866 (E_RNA) where: Base-Base interactions energy: -383.102 where: short stacking energy: -143.422 Base-Backbone interact. energy: 0.474 local terms energy: -126.663329 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -467.707763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.707763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.372682 (E_RNA) where: Base-Base interactions energy: -362.538 where: short stacking energy: -122.017 Base-Backbone interact. energy: -0.482 local terms energy: -110.352741 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 5.665 (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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -364.112744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.112744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.193460 (E_RNA) where: Base-Base interactions energy: -261.794 where: short stacking energy: -104.397 Base-Backbone interact. energy: 2.966 local terms energy: -113.365970 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 8.081 (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: 133 Temperature: 0.900000 Total energy: -613.664722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.664722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.146309 (E_RNA) where: Base-Base interactions energy: -452.709 where: short stacking energy: -173.176 Base-Backbone interact. energy: -0.006 local terms energy: -161.629965 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -607.549123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.549123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.113919 (E_RNA) where: Base-Base interactions energy: -442.649 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.017 local terms energy: -165.447523 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -598.018085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.018085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.109733 (E_RNA) where: Base-Base interactions energy: -440.980 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.006 local terms energy: -157.124657 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -50.558 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: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -546.210813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.210813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.588919 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -152.047 Base-Backbone interact. energy: 0.499 local terms energy: -146.365007 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.452 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -537.724967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.724967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.322241 (E_RNA) where: Base-Base interactions energy: -399.990 where: short stacking energy: -152.450 Base-Backbone interact. energy: 1.412 local terms energy: -141.723507 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -538.062011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.062011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.950614 (E_RNA) where: Base-Base interactions energy: -401.002 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.363 local terms energy: -137.585179 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -528.129216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.129216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.871181 (E_RNA) where: Base-Base interactions energy: -386.941 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.658 local terms energy: -142.272728 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -523.294599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.294599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.290431 (E_RNA) where: Base-Base interactions energy: -387.242 where: short stacking energy: -139.129 Base-Backbone interact. energy: 1.308 local terms energy: -138.356410 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -458.135994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.135994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.301607 (E_RNA) where: Base-Base interactions energy: -343.436 where: short stacking energy: -125.201 Base-Backbone interact. energy: 0.328 local terms energy: -122.193852 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -378.328840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.328840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.979963 (E_RNA) where: Base-Base interactions energy: -297.199 where: short stacking energy: -112.067 Base-Backbone interact. energy: 2.090 local terms energy: -92.870360 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -2.221 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -610.007412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.007412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.254160 (E_RNA) where: Base-Base interactions energy: -447.653 where: short stacking energy: -170.996 Base-Backbone interact. energy: -0.000 local terms energy: -162.601169 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -609.878783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.878783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.981676 (E_RNA) where: Base-Base interactions energy: -451.366 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.123 local terms energy: -158.492894 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -50.158 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: 134 Temperature: 1.000000 Total energy: -596.167575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.167575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.283139 (E_RNA) where: Base-Base interactions energy: -439.927 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.580 local terms energy: -155.776979 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -554.144057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.144057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.342428 (E_RNA) where: Base-Base interactions energy: -405.070 where: short stacking energy: -147.605 Base-Backbone interact. energy: -1.254 local terms energy: -149.318864 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -540.903069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.903069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.508300 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.528 local terms energy: -136.293205 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -533.861820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.861820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.617342 (E_RNA) where: Base-Base interactions energy: -399.904 where: short stacking energy: -147.748 Base-Backbone interact. energy: -0.435 local terms energy: -136.965707 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -516.485304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.485304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.286669 (E_RNA) where: Base-Base interactions energy: -386.915 where: short stacking energy: -137.787 Base-Backbone interact. energy: 1.357 local terms energy: -136.728897 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -521.334254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.334254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.866723 (E_RNA) where: Base-Base interactions energy: -388.815 where: short stacking energy: -142.721 Base-Backbone interact. energy: 2.359 local terms energy: -135.411419 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -38.038 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: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -462.926448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.926448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.086893 (E_RNA) where: Base-Base interactions energy: -345.889 where: short stacking energy: -116.336 Base-Backbone interact. energy: -0.701 local terms energy: -121.497148 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 5.160 (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: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -397.581168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.581168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.793815 (E_RNA) where: Base-Base interactions energy: -295.892 where: short stacking energy: -111.514 Base-Backbone interact. energy: -0.370 local terms energy: -117.531885 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 16.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -615.455485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.455485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.706020 (E_RNA) where: Base-Base interactions energy: -450.193 where: short stacking energy: -176.548 Base-Backbone interact. energy: -0.163 local terms energy: -165.349348 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -608.775806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.775806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.977305 (E_RNA) where: Base-Base interactions energy: -445.457 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.001 local terms energy: -163.519795 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -601.112510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.112510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.438624 (E_RNA) where: Base-Base interactions energy: -438.849 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.001 local terms energy: -162.589190 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -535.731413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.731413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.422787 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.449 local terms energy: -129.379723 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -542.720162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.720162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.171933 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.571 local terms energy: -129.314222 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -538.739067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.739067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.343796 (E_RNA) where: Base-Base interactions energy: -395.654 where: short stacking energy: -146.717 Base-Backbone interact. energy: 0.474 local terms energy: -144.163659 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -532.305474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.305474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.017558 (E_RNA) where: Base-Base interactions energy: -405.058 where: short stacking energy: -144.925 Base-Backbone interact. energy: -1.023 local terms energy: -128.615803 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -487.463228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.463228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.831508 (E_RNA) where: Base-Base interactions energy: -365.261 where: short stacking energy: -132.818 Base-Backbone interact. energy: -0.012 local terms energy: -125.559290 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -504.558751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.558751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.596340 (E_RNA) where: Base-Base interactions energy: -392.235 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.571 local terms energy: -112.789387 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -383.893962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.893962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.519919 (E_RNA) where: Base-Base interactions energy: -286.316 where: short stacking energy: -106.983 Base-Backbone interact. energy: 0.601 local terms energy: -113.805094 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 15.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -613.739179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.739179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.850676 (E_RNA) where: Base-Base interactions energy: -450.219 where: short stacking energy: -172.797 Base-Backbone interact. energy: -0.127 local terms energy: -163.504215 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -51.976 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -609.795038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.795038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.808189 (E_RNA) where: Base-Base interactions energy: -440.996 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.469 local terms energy: -168.343302 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.169 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -588.381783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.381783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.673615 (E_RNA) where: Base-Base interactions energy: -430.592 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.003 local terms energy: -158.079162 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -537.828975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.828975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.796952 (E_RNA) where: Base-Base interactions energy: -392.197 where: short stacking energy: -146.446 Base-Backbone interact. energy: 0.509 local terms energy: -150.109101 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 3.968 (S_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: 136 Temperature: 1.100000 Total energy: -540.427992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.427992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.023313 (E_RNA) where: Base-Base interactions energy: -401.293 where: short stacking energy: -154.475 Base-Backbone interact. energy: 1.768 local terms energy: -146.659594 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -555.393304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.393304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.045525 (E_RNA) where: Base-Base interactions energy: -409.593 where: short stacking energy: -156.003 Base-Backbone interact. energy: 2.588 local terms energy: -149.041242 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -524.434046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.434046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.257017 (E_RNA) where: Base-Base interactions energy: -395.968 where: short stacking energy: -142.479 Base-Backbone interact. energy: 0.281 local terms energy: -130.569854 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -478.656648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.656648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.017046 (E_RNA) where: Base-Base interactions energy: -349.520 where: short stacking energy: -136.085 Base-Backbone interact. energy: -1.816 local terms energy: -131.680671 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 4.360 (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: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -494.003906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.003906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.840449 (E_RNA) where: Base-Base interactions energy: -369.948 where: short stacking energy: -129.150 Base-Backbone interact. energy: -0.637 local terms energy: -125.255754 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -391.220797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.220797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.512046 (E_RNA) where: Base-Base interactions energy: -291.858 where: short stacking energy: -105.997 Base-Backbone interact. energy: -0.974 local terms energy: -104.680356 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 6.291 (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: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -615.590364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.590364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.973344 (E_RNA) where: Base-Base interactions energy: -445.238 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.829 local terms energy: -169.905847 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -51.922 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: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -607.667982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.667982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.934985 (E_RNA) where: Base-Base interactions energy: -447.572 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.000 local terms energy: -160.842591 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -598.765131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.765131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.722863 (E_RNA) where: Base-Base interactions energy: -442.147 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.042 local terms energy: -157.534090 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -566.415784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.415784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.486977 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.292 local terms energy: -159.211708 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -545.364290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.364290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.728804 (E_RNA) where: Base-Base interactions energy: -409.946 where: short stacking energy: -147.192 Base-Backbone interact. energy: -1.103 local terms energy: -134.679901 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -39.577 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: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -541.801541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.801541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.596496 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -150.528 Base-Backbone interact. energy: 0.892 local terms energy: -139.729601 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -40.425 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: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -541.129138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.129138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.473866 (E_RNA) where: Base-Base interactions energy: -405.628 where: short stacking energy: -151.913 Base-Backbone interact. energy: 0.374 local terms energy: -137.219421 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 1.345 (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: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -517.398711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.398711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.342518 (E_RNA) where: Base-Base interactions energy: -395.866 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.714 local terms energy: -121.763006 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -37.328 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -469.372347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.372347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.636416 (E_RNA) where: Base-Base interactions energy: -345.973 where: short stacking energy: -127.315 Base-Backbone interact. energy: 1.162 local terms energy: -127.825164 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -36.452 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: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -355.556145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.556145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.207403 (E_RNA) where: Base-Base interactions energy: -256.810 where: short stacking energy: -99.760 Base-Backbone interact. energy: 0.579 local terms energy: -113.976334 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 14.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -614.984799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.984799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.496591 (E_RNA) where: Base-Base interactions energy: -448.682 where: short stacking energy: -179.018 Base-Backbone interact. energy: -0.000 local terms energy: -166.814066 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.815 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: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -599.012478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.012478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.059121 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.001 local terms energy: -165.134149 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.941 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -603.330081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.330081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.953287 (E_RNA) where: Base-Base interactions energy: -439.611 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.002 local terms energy: -164.340360 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.887 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -565.024801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.217565 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -159.605 Base-Backbone interact. energy: -1.354 local terms energy: -155.076521 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -547.755366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.755366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.040216 (E_RNA) where: Base-Base interactions energy: -404.329 where: short stacking energy: -148.371 Base-Backbone interact. energy: -1.579 local terms energy: -142.132314 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -39.431 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: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -536.149040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.149040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.782732 (E_RNA) where: Base-Base interactions energy: -404.651 where: short stacking energy: -148.121 Base-Backbone interact. energy: -0.433 local terms energy: -131.699478 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -535.964020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.964020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.711405 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -152.018 Base-Backbone interact. energy: 0.247 local terms energy: -126.728654 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -41.625 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: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -500.620923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.620923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.244253 (E_RNA) where: Base-Base interactions energy: -382.492 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.297 local terms energy: -118.455083 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -36.913 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: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -489.972461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.972461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.643814 (E_RNA) where: Base-Base interactions energy: -371.440 where: short stacking energy: -138.373 Base-Backbone interact. energy: 2.400 local terms energy: -122.604372 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -351.528606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.528606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.306113 (E_RNA) where: Base-Base interactions energy: -258.323 where: short stacking energy: -85.661 Base-Backbone interact. energy: -0.507 local terms energy: -109.476665 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 16.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -615.786917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.786917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.988720 (E_RNA) where: Base-Base interactions energy: -443.193 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.002 local terms energy: -172.793582 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -604.123967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.123967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.288911 (E_RNA) where: Base-Base interactions energy: -440.759 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.001 local terms energy: -163.528903 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -48.906 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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -605.005431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.005431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.277247 (E_RNA) where: Base-Base interactions energy: -443.187 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.012 local terms energy: -162.865580 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -557.100913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.100913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068867 (E_RNA) where: Base-Base interactions energy: -415.228 where: short stacking energy: -159.105 Base-Backbone interact. energy: -1.342 local terms energy: -143.700861 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -551.713234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.713234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.174865 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.407 local terms energy: -146.275347 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -534.466742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.466742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.376842 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -151.493 Base-Backbone interact. energy: 0.999 local terms energy: -140.069722 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -535.138423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.138423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.610898 (E_RNA) where: Base-Base interactions energy: -404.343 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.770 local terms energy: -131.722754 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -521.745082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.745082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.872100 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -140.275 Base-Backbone interact. energy: 0.136 local terms energy: -132.046401 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -513.055643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.055643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.851302 (E_RNA) where: Base-Base interactions energy: -399.758 where: short stacking energy: -142.202 Base-Backbone interact. energy: -0.560 local terms energy: -113.533848 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -36.692 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: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -357.803716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.803716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.028566 (E_RNA) where: Base-Base interactions energy: -269.364 where: short stacking energy: -90.060 Base-Backbone interact. energy: -1.177 local terms energy: -96.487517 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 9.225 (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: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -611.735000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.735000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.143448 (E_RNA) where: Base-Base interactions energy: -447.871 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.043 local terms energy: -164.229673 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -50.198 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: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -608.593546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.593546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.957946 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.001 local terms energy: -168.147398 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -604.838466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.838466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.027382 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.279 local terms energy: -163.505724 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -554.901994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.160028 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -159.967 Base-Backbone interact. energy: 0.285 local terms energy: -146.550439 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -544.726308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.726308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.140207 (E_RNA) where: Base-Base interactions energy: -397.888 where: short stacking energy: -149.664 Base-Backbone interact. energy: -1.262 local terms energy: -145.990245 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -541.700207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.700207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.749533 (E_RNA) where: Base-Base interactions energy: -396.105 where: short stacking energy: -147.144 Base-Backbone interact. energy: -0.864 local terms energy: -146.779891 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -516.397046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.397046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.993534 (E_RNA) where: Base-Base interactions energy: -390.209 where: short stacking energy: -145.415 Base-Backbone interact. energy: -0.608 local terms energy: -126.176907 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -513.879107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.879107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.348076 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -143.054 Base-Backbone interact. energy: 2.663 local terms energy: -136.107889 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -498.132568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.132568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.214485 (E_RNA) where: Base-Base interactions energy: -376.022 where: short stacking energy: -141.816 Base-Backbone interact. energy: 1.652 local terms energy: -126.843929 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -377.239063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.239063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.930656 (E_RNA) where: Base-Base interactions energy: -277.709 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.098 local terms energy: -108.123750 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -619.383786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.383786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.627684 (E_RNA) where: Base-Base interactions energy: -453.746 where: short stacking energy: -176.716 Base-Backbone interact. energy: -0.282 local terms energy: -165.600109 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -50.660 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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -613.082312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.082312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.381701 (E_RNA) where: Base-Base interactions energy: -441.808 where: short stacking energy: -173.480 Base-Backbone interact. energy: -0.000 local terms energy: -171.573519 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -50.864 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: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -594.833702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.833702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.108231 (E_RNA) where: Base-Base interactions energy: -439.971 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.220 local terms energy: -155.829168 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -564.048743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.048743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.488169 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.975 local terms energy: -148.951371 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -546.993464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.993464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.311775 (E_RNA) where: Base-Base interactions energy: -405.322 where: short stacking energy: -151.094 Base-Backbone interact. energy: -1.863 local terms energy: -140.126622 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -514.867180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.867180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.657683 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -137.456 Base-Backbone interact. energy: 0.567 local terms energy: -128.394614 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -526.282677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.282677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.515503 (E_RNA) where: Base-Base interactions energy: -383.818 where: short stacking energy: -144.381 Base-Backbone interact. energy: 0.482 local terms energy: -144.179595 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -518.287293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.287293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.920344 (E_RNA) where: Base-Base interactions energy: -380.055 where: short stacking energy: -141.743 Base-Backbone interact. energy: 1.430 local terms energy: -141.295954 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -502.319644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.319644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.638409 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -147.585 Base-Backbone interact. energy: 3.988 local terms energy: -121.997969 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -386.611453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.611453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.616362 (E_RNA) where: Base-Base interactions energy: -296.818 where: short stacking energy: -104.659 Base-Backbone interact. energy: -0.461 local terms energy: -100.336853 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 11.005 (S_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: 142 Temperature: 0.900000 Total energy: -615.189765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.189765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.558095 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -174.834 Base-Backbone interact. energy: -0.042 local terms energy: -170.451789 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -609.098876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.098876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.636226 (E_RNA) where: Base-Base interactions energy: -444.889 where: short stacking energy: -176.723 Base-Backbone interact. energy: -0.000 local terms energy: -164.746903 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -49.969 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: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -596.137375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.137375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.564822 (E_RNA) where: Base-Base interactions energy: -441.648 where: short stacking energy: -175.520 Base-Backbone interact. energy: -0.042 local terms energy: -158.595497 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -555.728856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.728856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847979 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -158.352 Base-Backbone interact. energy: 1.071 local terms energy: -137.654399 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -44.568 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: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -522.006978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.006978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.684389 (E_RNA) where: Base-Base interactions energy: -389.171 where: short stacking energy: -140.655 Base-Backbone interact. energy: 7.215 local terms energy: -142.728329 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -537.427749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.427749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.517335 (E_RNA) where: Base-Base interactions energy: -393.368 where: short stacking energy: -146.666 Base-Backbone interact. energy: 1.346 local terms energy: -145.494880 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -38.468 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: 142 Temperature: 1.200000 Total energy: -517.131081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.131081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.733797 (E_RNA) where: Base-Base interactions energy: -386.241 where: short stacking energy: -144.526 Base-Backbone interact. energy: 0.481 local terms energy: -132.974237 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -519.239879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.239879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.158711 (E_RNA) where: Base-Base interactions energy: -391.530 where: short stacking energy: -148.786 Base-Backbone interact. energy: -1.079 local terms energy: -128.549396 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -495.098159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.098159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.003095 (E_RNA) where: Base-Base interactions energy: -360.839 where: short stacking energy: -135.746 Base-Backbone interact. energy: -2.163 local terms energy: -140.289287 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -395.588835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.588835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.635483 (E_RNA) where: Base-Base interactions energy: -296.744 where: short stacking energy: -108.156 Base-Backbone interact. energy: -0.761 local terms energy: -111.130367 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 13.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -611.285814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.285814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.752436 (E_RNA) where: Base-Base interactions energy: -448.797 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.486 local terms energy: -162.522453 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -602.506502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.506502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.650438 (E_RNA) where: Base-Base interactions energy: -453.321 where: short stacking energy: -176.874 Base-Backbone interact. energy: -0.036 local terms energy: -150.537407 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -599.115555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.279442 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.003 local terms energy: -158.836717 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -530.010027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.010027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.336994 (E_RNA) where: Base-Base interactions energy: -394.997 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.234 local terms energy: -138.105689 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -548.962188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.962188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.444761 (E_RNA) where: Base-Base interactions energy: -399.348 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.979 local terms energy: -149.117669 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -42.856 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: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -538.039466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.039466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.279368 (E_RNA) where: Base-Base interactions energy: -403.878 where: short stacking energy: -145.784 Base-Backbone interact. energy: 0.378 local terms energy: -134.779878 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -529.244835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.244835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.746742 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -142.927 Base-Backbone interact. energy: -0.365 local terms energy: -136.613631 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -38.854 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: 143 Temperature: 1.250000 Total energy: -531.719130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.719130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.273219 (E_RNA) where: Base-Base interactions energy: -392.844 where: short stacking energy: -150.314 Base-Backbone interact. energy: 0.097 local terms energy: -139.526079 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -40.039 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: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -507.874222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.874222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.137848 (E_RNA) where: Base-Base interactions energy: -375.863 where: short stacking energy: -143.594 Base-Backbone interact. energy: -1.825 local terms energy: -132.675793 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -390.192005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.192005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.749690 (E_RNA) where: Base-Base interactions energy: -293.285 where: short stacking energy: -103.856 Base-Backbone interact. energy: 1.453 local terms energy: -109.918074 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 11.558 (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: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -610.591719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.591719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.765353 (E_RNA) where: Base-Base interactions energy: -443.589 where: short stacking energy: -174.790 Base-Backbone interact. energy: 0.012 local terms energy: -167.671666 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -598.862357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.862357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173447 (E_RNA) where: Base-Base interactions energy: -437.433 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.006 local terms energy: -161.734575 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -595.752701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.752701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.004326 (E_RNA) where: Base-Base interactions energy: -438.143 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.002 local terms energy: -157.859047 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -543.899280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.899280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.372359 (E_RNA) where: Base-Base interactions energy: -401.326 where: short stacking energy: -142.758 Base-Backbone interact. energy: 1.939 local terms energy: -144.985586 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -546.222168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.222168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.978954 (E_RNA) where: Base-Base interactions energy: -411.535 where: short stacking energy: -153.388 Base-Backbone interact. energy: 1.115 local terms energy: -136.558568 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -40.018 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: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -531.148888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.148888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.617499 (E_RNA) where: Base-Base interactions energy: -394.969 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.925 local terms energy: -135.723608 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -522.940919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.940919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.684345 (E_RNA) where: Base-Base interactions energy: -390.496 where: short stacking energy: -139.251 Base-Backbone interact. energy: 2.241 local terms energy: -135.429064 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -38.989 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: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -530.701363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.701363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.060976 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -146.330 Base-Backbone interact. energy: -0.521 local terms energy: -123.896703 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -40.712 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: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -440.102654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.102654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.410361 (E_RNA) where: Base-Base interactions energy: -333.117 where: short stacking energy: -119.152 Base-Backbone interact. energy: -0.471 local terms energy: -110.821983 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -505.783925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.783925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.309921 (E_RNA) where: Base-Base interactions energy: -377.462 where: short stacking energy: -135.828 Base-Backbone interact. energy: 3.808 local terms energy: -137.336803 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -609.205215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.205215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.352884 (E_RNA) where: Base-Base interactions energy: -450.355 where: short stacking energy: -175.642 Base-Backbone interact. energy: 2.396 local terms energy: -166.516937 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -611.445422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.445422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.698886 (E_RNA) where: Base-Base interactions energy: -449.143 where: short stacking energy: -178.235 Base-Backbone interact. energy: -0.123 local terms energy: -162.433067 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -51.437 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -592.765337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.765337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.922530 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.004 local terms energy: -151.496505 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -49.773 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: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -542.745595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.745595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.178852 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.210 local terms energy: -134.190146 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -39.478 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: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -544.627048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.627048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.254504 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -146.927 Base-Backbone interact. energy: 0.183 local terms energy: -148.649927 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -36.898 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: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -535.559070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.559070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.657328 (E_RNA) where: Base-Base interactions energy: -395.464 where: short stacking energy: -144.918 Base-Backbone interact. energy: -0.864 local terms energy: -140.329287 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -541.323480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.323480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.206128 (E_RNA) where: Base-Base interactions energy: -401.348 where: short stacking energy: -150.151 Base-Backbone interact. energy: 1.625 local terms energy: -142.483609 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -522.066100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.066100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.340956 (E_RNA) where: Base-Base interactions energy: -396.412 where: short stacking energy: -144.462 Base-Backbone interact. energy: 2.586 local terms energy: -128.514376 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -435.505865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.505865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.514537 (E_RNA) where: Base-Base interactions energy: -319.798 where: short stacking energy: -117.983 Base-Backbone interact. energy: -0.213 local terms energy: -122.503048 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 7.009 (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: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -496.931868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.931868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.982162 (E_RNA) where: Base-Base interactions energy: -376.829 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.458 local terms energy: -125.811946 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -606.571972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.571972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.609455 (E_RNA) where: Base-Base interactions energy: -452.345 where: short stacking energy: -175.637 Base-Backbone interact. energy: -0.002 local terms energy: -157.083976 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.821 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -603.365727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.365727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.946967 (E_RNA) where: Base-Base interactions energy: -434.243 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.080 local terms energy: -169.623701 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -596.399199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.399199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985287 (E_RNA) where: Base-Base interactions energy: -439.210 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.445 local terms energy: -157.329855 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -50.333 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -563.017143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.017143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.348544 (E_RNA) where: Base-Base interactions energy: -419.960 where: short stacking energy: -151.489 Base-Backbone interact. energy: -0.644 local terms energy: -143.744550 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -40.062 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: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -552.918871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.918871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.150233 (E_RNA) where: Base-Base interactions energy: -406.114 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.638 local terms energy: -146.398320 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -538.761476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.761476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.045671 (E_RNA) where: Base-Base interactions energy: -386.986 where: short stacking energy: -148.554 Base-Backbone interact. energy: 3.234 local terms energy: -157.294429 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -538.265617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.265617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.438885 (E_RNA) where: Base-Base interactions energy: -400.729 where: short stacking energy: -154.748 Base-Backbone interact. energy: 0.916 local terms energy: -138.626323 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -524.144350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.144350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.217416 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.230 local terms energy: -132.569306 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -508.230668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.230668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.380477 (E_RNA) where: Base-Base interactions energy: -387.543 where: short stacking energy: -145.106 Base-Backbone interact. energy: 2.495 local terms energy: -131.095664 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -418.436486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.436486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.547825 (E_RNA) where: Base-Base interactions energy: -317.228 where: short stacking energy: -111.278 Base-Backbone interact. energy: -0.395 local terms energy: -107.924140 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -611.336941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.336941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.791390 (E_RNA) where: Base-Base interactions energy: -450.218 where: short stacking energy: -175.269 Base-Backbone interact. energy: -0.000 local terms energy: -161.572861 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -603.445064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.643692 (E_RNA) where: Base-Base interactions energy: -445.458 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.001 local terms energy: -158.184713 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -609.226324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.226324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.324715 (E_RNA) where: Base-Base interactions energy: -447.781 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.212 local terms energy: -161.332350 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -538.922911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.922911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.546281 (E_RNA) where: Base-Base interactions energy: -402.831 where: short stacking energy: -151.150 Base-Backbone interact. energy: 4.096 local terms energy: -143.811723 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -40.385 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: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -552.461949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.461949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924326 (E_RNA) where: Base-Base interactions energy: -413.756 where: short stacking energy: -154.441 Base-Backbone interact. energy: 1.533 local terms energy: -140.712027 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -532.545392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.545392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.972345 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -145.514 Base-Backbone interact. energy: -0.415 local terms energy: -130.564735 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -39.503 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: 147 Temperature: 1.200000 Total energy: -534.601380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.601380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.312027 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -152.119 Base-Backbone interact. energy: 0.480 local terms energy: -130.021959 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -527.942752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.942752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.856498 (E_RNA) where: Base-Base interactions energy: -401.397 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.632 local terms energy: -126.826899 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -520.356634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.356634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.207834 (E_RNA) where: Base-Base interactions energy: -373.695 where: short stacking energy: -138.343 Base-Backbone interact. energy: 1.587 local terms energy: -149.099188 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -36.818 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -386.868489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.868489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.135336 (E_RNA) where: Base-Base interactions energy: -282.365 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.604 local terms energy: -109.166039 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -606.019863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.019863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.335449 (E_RNA) where: Base-Base interactions energy: -437.065 where: short stacking energy: -172.692 Base-Backbone interact. energy: -0.000 local terms energy: -169.270047 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -610.058193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.058193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.380488 (E_RNA) where: Base-Base interactions energy: -444.255 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.001 local terms energy: -166.124426 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -50.961 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: 148 Temperature: 1.000000 Total energy: -598.898146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.898146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.208429 (E_RNA) where: Base-Base interactions energy: -444.246 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.128 local terms energy: -154.834289 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -534.094173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.094173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.109522 (E_RNA) where: Base-Base interactions energy: -396.445 where: short stacking energy: -151.856 Base-Backbone interact. energy: -0.042 local terms energy: -144.622459 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 7.015 (S_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: 148 Temperature: 1.100000 Total energy: -538.590714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.590714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.323328 (E_RNA) where: Base-Base interactions energy: -403.326 where: short stacking energy: -155.491 Base-Backbone interact. energy: 4.572 local terms energy: -147.744988 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -538.749496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.749496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.129023 (E_RNA) where: Base-Base interactions energy: -397.183 where: short stacking energy: -146.703 Base-Backbone interact. energy: -0.861 local terms energy: -143.085073 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 2.380 (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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -529.622508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.622508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.147464 (E_RNA) where: Base-Base interactions energy: -391.206 where: short stacking energy: -136.141 Base-Backbone interact. energy: -1.580 local terms energy: -137.361012 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -41.130 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -535.107097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.107097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.319404 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -158.438 Base-Backbone interact. energy: 2.152 local terms energy: -135.043825 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -499.966581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.966581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.275629 (E_RNA) where: Base-Base interactions energy: -374.934 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.061 local terms energy: -130.329830 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -413.178514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.178514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.133399 (E_RNA) where: Base-Base interactions energy: -319.293 where: short stacking energy: -107.527 Base-Backbone interact. energy: -1.107 local terms energy: -101.733174 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 8.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -613.406975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.406975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.538431 (E_RNA) where: Base-Base interactions energy: -449.826 where: short stacking energy: -174.555 Base-Backbone interact. energy: -0.001 local terms energy: -163.711239 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -599.319212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.564144 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.001 local terms energy: -158.280093 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -51.224 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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -602.170049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.170049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.720577 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.163 local terms energy: -163.306548 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.596 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: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -551.522428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.909321 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -154.663 Base-Backbone interact. energy: 2.019 local terms energy: -142.424562 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -533.530926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.530926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.786178 (E_RNA) where: Base-Base interactions energy: -399.968 where: short stacking energy: -143.761 Base-Backbone interact. energy: 0.633 local terms energy: -137.451255 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -528.711077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.711077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.250445 (E_RNA) where: Base-Base interactions energy: -403.500 where: short stacking energy: -143.805 Base-Backbone interact. energy: 2.690 local terms energy: -128.440677 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -530.687725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.687725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.751138 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -145.482 Base-Backbone interact. energy: -1.357 local terms energy: -131.969292 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -507.761794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.761794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.610724 (E_RNA) where: Base-Base interactions energy: -378.303 where: short stacking energy: -143.117 Base-Backbone interact. energy: 2.945 local terms energy: -141.657871 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -521.844323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.844323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.457734 (E_RNA) where: Base-Base interactions energy: -392.928 where: short stacking energy: -149.589 Base-Backbone interact. energy: 4.335 local terms energy: -133.864557 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -39.955 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: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -391.257586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.257586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.833419 (E_RNA) where: Base-Base interactions energy: -299.380 where: short stacking energy: -112.770 Base-Backbone interact. energy: 1.268 local terms energy: -110.721407 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 17.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -599.749661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.749661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.078526 (E_RNA) where: Base-Base interactions energy: -444.372 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.042 local terms energy: -156.743669 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -608.411717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.756171 (E_RNA) where: Base-Base interactions energy: -448.963 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.279 local terms energy: -159.513949 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -597.257264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.257264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.554004 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.211 local terms energy: -157.325526 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -46.681 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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -548.258338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.258338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.641581 (E_RNA) where: Base-Base interactions energy: -405.572 where: short stacking energy: -147.624 Base-Backbone interact. energy: -0.426 local terms energy: -143.088997 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.383 (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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -527.743501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.743501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.506797 (E_RNA) where: Base-Base interactions energy: -383.694 where: short stacking energy: -139.066 Base-Backbone interact. energy: -0.129 local terms energy: -146.683296 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -38.247 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: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -546.223186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.223186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.022763 (E_RNA) where: Base-Base interactions energy: -408.686 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.669 local terms energy: -137.668474 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -510.523821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.523821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.067602 (E_RNA) where: Base-Base interactions energy: -383.920 where: short stacking energy: -146.903 Base-Backbone interact. energy: 1.193 local terms energy: -131.491818 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -520.275899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.275899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.900029 (E_RNA) where: Base-Base interactions energy: -389.202 where: short stacking energy: -137.043 Base-Backbone interact. energy: -1.124 local terms energy: -130.574163 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -513.265597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.265597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.883329 (E_RNA) where: Base-Base interactions energy: -382.844 where: short stacking energy: -136.555 Base-Backbone interact. energy: -0.159 local terms energy: -130.880531 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -37.878 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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -389.650911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.650911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.638032 (E_RNA) where: Base-Base interactions energy: -286.423 where: short stacking energy: -110.780 Base-Backbone interact. energy: -0.936 local terms energy: -116.278943 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 13.987 (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: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -611.462462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.462462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.760854 (E_RNA) where: Base-Base interactions energy: -453.336 where: short stacking energy: -175.049 Base-Backbone interact. energy: -0.369 local terms energy: -158.740450 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -602.960260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.960260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.359277 (E_RNA) where: Base-Base interactions energy: -440.767 where: short stacking energy: -174.109 Base-Backbone interact. energy: -0.575 local terms energy: -162.016682 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -52.345 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: 151 Temperature: 1.000000 Total energy: -605.550812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.550812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.658235 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.042 local terms energy: -167.211619 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -560.133755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.133755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.290682 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.405 local terms energy: -154.787859 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -543.109733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.109733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.837730 (E_RNA) where: Base-Base interactions energy: -400.407 where: short stacking energy: -144.194 Base-Backbone interact. energy: -0.624 local terms energy: -144.511256 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -516.209484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.209484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.248482 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -141.667 Base-Backbone interact. energy: -0.207 local terms energy: -133.608775 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -519.475372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.475372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.676896 (E_RNA) where: Base-Base interactions energy: -381.610 where: short stacking energy: -137.214 Base-Backbone interact. energy: 1.080 local terms energy: -140.146614 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -510.700911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.700911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.538749 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -143.783 Base-Backbone interact. energy: 1.526 local terms energy: -137.864665 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -38.805 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: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -498.568036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.568036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.500437 (E_RNA) where: Base-Base interactions energy: -380.219 where: short stacking energy: -141.662 Base-Backbone interact. energy: 0.821 local terms energy: -122.536525 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -371.250088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.250088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.910281 (E_RNA) where: Base-Base interactions energy: -266.484 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.136 local terms energy: -112.290138 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 7.660 (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: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -606.714844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.714844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026149 (E_RNA) where: Base-Base interactions energy: -447.753 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.001 local terms energy: -159.271834 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -600.137399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.137399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.479007 (E_RNA) where: Base-Base interactions energy: -444.120 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.001 local terms energy: -156.358632 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -597.300391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.300391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.498763 (E_RNA) where: Base-Base interactions energy: -443.354 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.000 local terms energy: -154.144383 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -49.528 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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -549.991122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.416048 (E_RNA) where: Base-Base interactions energy: -408.561 where: short stacking energy: -155.551 Base-Backbone interact. energy: -1.191 local terms energy: -140.663537 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -525.392525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.392525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.264398 (E_RNA) where: Base-Base interactions energy: -393.037 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.352 local terms energy: -133.980401 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -540.228960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.228960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.095656 (E_RNA) where: Base-Base interactions energy: -399.665 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.277 local terms energy: -141.153385 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -518.275961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.275961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.422227 (E_RNA) where: Base-Base interactions energy: -383.404 where: short stacking energy: -129.408 Base-Backbone interact. energy: -0.544 local terms energy: -137.474650 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -505.523445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.523445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.189812 (E_RNA) where: Base-Base interactions energy: -378.023 where: short stacking energy: -137.465 Base-Backbone interact. energy: 0.257 local terms energy: -128.423830 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -36.467 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: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -486.677827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.677827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.612078 (E_RNA) where: Base-Base interactions energy: -361.724 where: short stacking energy: -127.326 Base-Backbone interact. energy: 0.223 local terms energy: -131.110610 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -368.057980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.057980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.596060 (E_RNA) where: Base-Base interactions energy: -275.769 where: short stacking energy: -104.055 Base-Backbone interact. energy: -0.268 local terms energy: -101.559124 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 9.538 (S_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: 153 Temperature: 0.900000 Total energy: -609.462488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.462488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.844617 (E_RNA) where: Base-Base interactions energy: -449.834 where: short stacking energy: -178.069 Base-Backbone interact. energy: -0.002 local terms energy: -160.008135 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -604.230332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.230332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.392586 (E_RNA) where: Base-Base interactions energy: -442.399 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.123 local terms energy: -162.566484 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -597.666643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.666643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.023746 (E_RNA) where: Base-Base interactions energy: -448.007 where: short stacking energy: -175.765 Base-Backbone interact. energy: -0.041 local terms energy: -150.254640 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -559.784280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.784280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.205236 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -150.095 Base-Backbone interact. energy: -1.137 local terms energy: -145.181436 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -549.416565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.416565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.000232 (E_RNA) where: Base-Base interactions energy: -403.818 where: short stacking energy: -149.528 Base-Backbone interact. energy: 2.870 local terms energy: -149.052075 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -538.216428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.216428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.742249 (E_RNA) where: Base-Base interactions energy: -410.301 where: short stacking energy: -151.108 Base-Backbone interact. energy: -0.372 local terms energy: -128.068927 where: bonds (distance) C4'-P energy: -8.157 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -39.375 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: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -523.646820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.646820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.981839 (E_RNA) where: Base-Base interactions energy: -397.676 where: short stacking energy: -145.054 Base-Backbone interact. energy: -0.716 local terms energy: -125.589014 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -529.342604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.342604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.976401 (E_RNA) where: Base-Base interactions energy: -402.215 where: short stacking energy: -156.497 Base-Backbone interact. energy: 0.998 local terms energy: -128.760309 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -38.926 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: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -495.497467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.497467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.901171 (E_RNA) where: Base-Base interactions energy: -378.030 where: short stacking energy: -137.768 Base-Backbone interact. energy: 0.364 local terms energy: -122.236020 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 4.404 (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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -361.556813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.556813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.733914 (E_RNA) where: Base-Base interactions energy: -272.659 where: short stacking energy: -92.383 Base-Backbone interact. energy: -0.552 local terms energy: -100.522851 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 12.177 (S_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: 154 Temperature: 0.900000 Total energy: -615.981499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.981499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.097196 (E_RNA) where: Base-Base interactions energy: -454.736 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.042 local terms energy: -161.319788 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -593.489588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.489588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.739066 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.004 local terms energy: -160.161864 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.766 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -601.193527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.193527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.288610 (E_RNA) where: Base-Base interactions energy: -441.000 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.278 local terms energy: -160.010444 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -551.398741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.460873 (E_RNA) where: Base-Base interactions energy: -401.612 where: short stacking energy: -144.909 Base-Backbone interact. energy: -0.378 local terms energy: -150.470406 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -42.333 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: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -553.472340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.472340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.771456 (E_RNA) where: Base-Base interactions energy: -419.699 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.538 local terms energy: -134.534222 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -547.742048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.742048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.127097 (E_RNA) where: Base-Base interactions energy: -405.119 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.339 local terms energy: -143.844637 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -538.210024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.210024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.061431 (E_RNA) where: Base-Base interactions energy: -397.089 where: short stacking energy: -146.248 Base-Backbone interact. energy: 1.051 local terms energy: -143.023434 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -38.833 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: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -526.219785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.219785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.746554 (E_RNA) where: Base-Base interactions energy: -400.878 where: short stacking energy: -151.396 Base-Backbone interact. energy: 14.175 local terms energy: -140.044012 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -507.720060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.720060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.662288 (E_RNA) where: Base-Base interactions energy: -381.861 where: short stacking energy: -138.372 Base-Backbone interact. energy: 2.427 local terms energy: -131.228300 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -363.828469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.828469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.087907 (E_RNA) where: Base-Base interactions energy: -274.688 where: short stacking energy: -97.992 Base-Backbone interact. energy: -0.999 local terms energy: -102.400908 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 14.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -609.760573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.760573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.849581 (E_RNA) where: Base-Base interactions energy: -452.026 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.486 local terms energy: -157.337588 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -606.982710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.982710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.139628 (E_RNA) where: Base-Base interactions energy: -449.547 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.001 local terms energy: -157.591943 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -588.255450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.255450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552156 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -168.697 Base-Backbone interact. energy: -0.008 local terms energy: -152.943034 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -562.138531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.138531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.534030 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -158.812 Base-Backbone interact. energy: 1.869 local terms energy: -141.581625 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -546.164630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.164630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.604405 (E_RNA) where: Base-Base interactions energy: -408.387 where: short stacking energy: -151.136 Base-Backbone interact. energy: 0.832 local terms energy: -145.968450 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.918 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -543.121149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.121149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.434515 (E_RNA) where: Base-Base interactions energy: -420.014 where: short stacking energy: -157.375 Base-Backbone interact. energy: 4.220 local terms energy: -127.640375 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -533.196672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.196672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.732955 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -143.369 Base-Backbone interact. energy: 0.440 local terms energy: -136.628206 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -38.929 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: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -490.260061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.260061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.387983 (E_RNA) where: Base-Base interactions energy: -375.549 where: short stacking energy: -137.402 Base-Backbone interact. energy: 1.243 local terms energy: -118.081753 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 2.128 (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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -521.108100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.108100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.658623 (E_RNA) where: Base-Base interactions energy: -386.456 where: short stacking energy: -145.688 Base-Backbone interact. energy: 2.488 local terms energy: -137.690559 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -41.947 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: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -356.856623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.856623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.001882 (E_RNA) where: Base-Base interactions energy: -266.908 where: short stacking energy: -97.058 Base-Backbone interact. energy: 0.484 local terms energy: -100.577113 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 10.145 (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: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -609.840415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.840415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.901303 (E_RNA) where: Base-Base interactions energy: -444.717 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.001 local terms energy: -165.182671 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -602.654409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.654409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.944099 (E_RNA) where: Base-Base interactions energy: -440.266 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.005 local terms energy: -162.673544 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.856 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: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -589.342465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.342465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779297 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.400 local terms energy: -155.457402 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -558.241141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.241141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.792624 (E_RNA) where: Base-Base interactions energy: -416.022 where: short stacking energy: -153.393 Base-Backbone interact. energy: -1.013 local terms energy: -141.757232 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -38.949 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -543.544094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.544094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.947182 (E_RNA) where: Base-Base interactions energy: -405.145 where: short stacking energy: -154.733 Base-Backbone interact. energy: 0.137 local terms energy: -138.939186 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -555.660167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.660167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.260154 (E_RNA) where: Base-Base interactions energy: -402.769 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.572 local terms energy: -152.918950 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -531.015880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.015880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227346 (E_RNA) where: Base-Base interactions energy: -398.516 where: short stacking energy: -141.728 Base-Backbone interact. energy: 1.129 local terms energy: -134.278053 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -513.408143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.408143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.010724 (E_RNA) where: Base-Base interactions energy: -387.841 where: short stacking energy: -143.423 Base-Backbone interact. energy: 2.253 local terms energy: -128.423122 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -39.914 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: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -521.878465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.878465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.260064 (E_RNA) where: Base-Base interactions energy: -387.988 where: short stacking energy: -145.265 Base-Backbone interact. energy: 7.124 local terms energy: -141.395759 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -40.491 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: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -355.654338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.654338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.863029 (E_RNA) where: Base-Base interactions energy: -257.005 where: short stacking energy: -92.771 Base-Backbone interact. energy: -0.217 local terms energy: -109.313730 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 10.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -613.766241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.766241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.060236 (E_RNA) where: Base-Base interactions energy: -451.722 where: short stacking energy: -175.035 Base-Backbone interact. energy: -0.478 local terms energy: -161.860626 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -593.104407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.104407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.294940 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.291 local terms energy: -156.691106 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -597.449291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.449291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.951614 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.010 local terms energy: -170.495823 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -565.568094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.568094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.159806 (E_RNA) where: Base-Base interactions energy: -422.712 where: short stacking energy: -158.556 Base-Backbone interact. energy: 0.242 local terms energy: -143.690065 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -39.378 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: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -549.682246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.255111 (E_RNA) where: Base-Base interactions energy: -412.745 where: short stacking energy: -152.381 Base-Backbone interact. energy: 0.148 local terms energy: -137.657577 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -541.516132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.516132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.977250 (E_RNA) where: Base-Base interactions energy: -400.726 where: short stacking energy: -155.043 Base-Backbone interact. energy: 0.437 local terms energy: -142.688417 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 1.461 (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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -519.765837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.765837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.519325 (E_RNA) where: Base-Base interactions energy: -391.816 where: short stacking energy: -150.023 Base-Backbone interact. energy: 1.635 local terms energy: -130.672420 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -524.594553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.594553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.439358 (E_RNA) where: Base-Base interactions energy: -391.567 where: short stacking energy: -145.424 Base-Backbone interact. energy: 1.953 local terms energy: -135.825599 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -509.311504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.311504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.531384 (E_RNA) where: Base-Base interactions energy: -377.368 where: short stacking energy: -134.410 Base-Backbone interact. energy: 0.714 local terms energy: -133.876923 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -373.734641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.734641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.839868 (E_RNA) where: Base-Base interactions energy: -279.572 where: short stacking energy: -97.702 Base-Backbone interact. energy: 0.930 local terms energy: -105.197779 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 10.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -609.528398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.528398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.759157 (E_RNA) where: Base-Base interactions energy: -441.149 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.041 local terms energy: -169.869399 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -604.107646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.107646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.294612 (E_RNA) where: Base-Base interactions energy: -448.508 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.282 local terms energy: -155.504127 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -51.648 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -594.137765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.313378 (E_RNA) where: Base-Base interactions energy: -442.528 where: short stacking energy: -172.112 Base-Backbone interact. energy: -0.001 local terms energy: -151.784780 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.069 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -557.460655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.460655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.948775 (E_RNA) where: Base-Base interactions energy: -423.579 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.701 local terms energy: -133.668781 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -535.730578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.730578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.345949 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.003 local terms energy: -134.124761 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -521.845535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.845535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.598279 (E_RNA) where: Base-Base interactions energy: -393.043 where: short stacking energy: -144.884 Base-Backbone interact. energy: -0.242 local terms energy: -129.313617 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -524.333181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.333181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.280048 (E_RNA) where: Base-Base interactions energy: -389.884 where: short stacking energy: -138.804 Base-Backbone interact. energy: 1.677 local terms energy: -137.112610 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.947 (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: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -534.998557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.998557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.873941 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -150.022 Base-Backbone interact. energy: 2.459 local terms energy: -133.558659 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -502.496664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.496664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.294704 (E_RNA) where: Base-Base interactions energy: -377.455 where: short stacking energy: -146.155 Base-Backbone interact. energy: 0.308 local terms energy: -128.147326 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -373.038056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.038056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.022556 (E_RNA) where: Base-Base interactions energy: -275.645 where: short stacking energy: -107.688 Base-Backbone interact. energy: 1.001 local terms energy: -115.081715 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 15.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -611.162351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.162351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.479727 (E_RNA) where: Base-Base interactions energy: -451.785 where: short stacking energy: -175.066 Base-Backbone interact. energy: -0.001 local terms energy: -160.155165 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -603.554357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.554357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.940799 (E_RNA) where: Base-Base interactions energy: -437.672 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.006 local terms energy: -166.557593 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -597.476020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.476020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.961229 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.003 local terms energy: -164.438338 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -553.285143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.285143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581401 (E_RNA) where: Base-Base interactions energy: -415.913 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.080 local terms energy: -137.588794 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -542.985822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.985822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.938426 (E_RNA) where: Base-Base interactions energy: -403.233 where: short stacking energy: -144.557 Base-Backbone interact. energy: -0.598 local terms energy: -140.108155 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -542.218962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.218962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.050453 (E_RNA) where: Base-Base interactions energy: -411.119 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.224 local terms energy: -132.349228 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -531.220606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.220606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.793713 (E_RNA) where: Base-Base interactions energy: -393.428 where: short stacking energy: -147.425 Base-Backbone interact. energy: 0.470 local terms energy: -138.835663 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -519.899929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.899929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.109905 (E_RNA) where: Base-Base interactions energy: -398.043 where: short stacking energy: -145.128 Base-Backbone interact. energy: 4.295 local terms energy: -127.361550 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -488.129349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.129349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.258291 (E_RNA) where: Base-Base interactions energy: -362.817 where: short stacking energy: -136.172 Base-Backbone interact. energy: 0.017 local terms energy: -128.468423 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -366.121303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.121303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.277149 (E_RNA) where: Base-Base interactions energy: -260.126 where: short stacking energy: -99.446 Base-Backbone interact. energy: -1.525 local terms energy: -114.626629 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -32.753 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: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -610.786357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.786357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.465710 (E_RNA) where: Base-Base interactions energy: -445.598 where: short stacking energy: -172.707 Base-Backbone interact. energy: -0.240 local terms energy: -165.628089 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.763 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: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -612.664542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.664542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.248478 (E_RNA) where: Base-Base interactions energy: -443.725 where: short stacking energy: -174.195 Base-Backbone interact. energy: -0.003 local terms energy: -169.520868 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -51.737 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: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -600.350236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.350236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.046220 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -172.575 Base-Backbone interact. energy: -0.043 local terms energy: -163.263672 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -552.131052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.131052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.482472 (E_RNA) where: Base-Base interactions energy: -398.385 where: short stacking energy: -150.183 Base-Backbone interact. energy: -1.022 local terms energy: -153.075527 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -548.597626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.597626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.175406 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -151.464 Base-Backbone interact. energy: -1.494 local terms energy: -145.493792 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -550.290725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.290725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.491256 (E_RNA) where: Base-Base interactions energy: -413.776 where: short stacking energy: -148.354 Base-Backbone interact. energy: -0.289 local terms energy: -136.425847 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -531.460997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.460997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.076734 (E_RNA) where: Base-Base interactions energy: -395.295 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.733 local terms energy: -136.048167 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -38.459 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: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -519.605519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.605519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.641647 (E_RNA) where: Base-Base interactions energy: -389.687 where: short stacking energy: -143.601 Base-Backbone interact. energy: 1.071 local terms energy: -132.025491 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -481.505945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.505945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.830524 (E_RNA) where: Base-Base interactions energy: -370.088 where: short stacking energy: -141.911 Base-Backbone interact. energy: 0.039 local terms energy: -114.782314 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 3.325 (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: 160 Temperature: 1.350000 Total energy: -389.454675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.454675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.029200 (E_RNA) where: Base-Base interactions energy: -290.926 where: short stacking energy: -108.744 Base-Backbone interact. energy: -1.526 local terms energy: -112.577498 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 15.575 (S_DIST_RNA) chem. 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: -615.317155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.317155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.370145 (E_RNA) where: Base-Base interactions energy: -450.876 where: short stacking energy: -173.962 Base-Backbone interact. energy: -0.003 local terms energy: -164.491265 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.871 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: -613.052294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.052294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.560118 (E_RNA) where: Base-Base interactions energy: -448.982 where: short stacking energy: -175.998 Base-Backbone interact. energy: -0.042 local terms energy: -164.535626 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -608.554401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.554401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.822983 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.281 local terms energy: -164.063683 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -552.850658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.850658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618716 (E_RNA) where: Base-Base interactions energy: -404.440 where: short stacking energy: -153.802 Base-Backbone interact. energy: 0.031 local terms energy: -149.209814 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -555.772437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.772437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.062807 (E_RNA) where: Base-Base interactions energy: -414.483 where: short stacking energy: -158.954 Base-Backbone interact. energy: 1.430 local terms energy: -143.874675 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -526.191901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.191901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.217700 (E_RNA) where: Base-Base interactions energy: -393.217 where: short stacking energy: -147.652 Base-Backbone interact. energy: 1.563 local terms energy: -135.563674 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -35.898 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: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -516.767766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.767766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.540863 (E_RNA) where: Base-Base interactions energy: -388.801 where: short stacking energy: -139.837 Base-Backbone interact. energy: 1.553 local terms energy: -130.293411 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -510.739766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.739766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.623078 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -151.194 Base-Backbone interact. energy: 0.555 local terms energy: -129.095352 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -482.109326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.109326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.126596 (E_RNA) where: Base-Base interactions energy: -372.595 where: short stacking energy: -126.892 Base-Backbone interact. energy: -0.223 local terms energy: -111.307785 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -374.299044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.299044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.830497 (E_RNA) where: Base-Base interactions energy: -276.077 where: short stacking energy: -89.663 Base-Backbone interact. energy: -0.251 local terms energy: -107.502537 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 9.531 (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: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -614.401892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.401892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.538253 (E_RNA) where: Base-Base interactions energy: -446.579 where: short stacking energy: -172.350 Base-Backbone interact. energy: -0.282 local terms energy: -167.953167 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -608.201771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.201771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.306773 (E_RNA) where: Base-Base interactions energy: -446.262 where: short stacking energy: -174.615 Base-Backbone interact. energy: -0.280 local terms energy: -161.764322 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -598.943734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.943734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.047518 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.043 local terms energy: -164.808359 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -554.854619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.854619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.575716 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -151.683 Base-Backbone interact. energy: 0.349 local terms energy: -143.890320 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -40.221 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: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -546.612325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.612325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.658071 (E_RNA) where: Base-Base interactions energy: -410.911 where: short stacking energy: -155.786 Base-Backbone interact. energy: 2.348 local terms energy: -139.094802 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -548.834371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.834371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.918389 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -148.827 Base-Backbone interact. energy: 0.764 local terms energy: -143.193034 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -518.319810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.319810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.103183 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -151.066 Base-Backbone interact. energy: 0.171 local terms energy: -132.321803 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -520.312512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.312512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.567380 (E_RNA) where: Base-Base interactions energy: -400.978 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.746 local terms energy: -121.842724 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -493.838448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.838448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.074135 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -134.192 Base-Backbone interact. energy: 0.131 local terms energy: -130.634751 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -378.381360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.381360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.739037 (E_RNA) where: Base-Base interactions energy: -273.814 where: short stacking energy: -105.167 Base-Backbone interact. energy: -0.258 local terms energy: -118.666368 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 14.358 (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: 163 Temperature: 0.900000 Total energy: -605.272022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.272022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.503916 (E_RNA) where: Base-Base interactions energy: -446.436 where: short stacking energy: -175.475 Base-Backbone interact. energy: -0.280 local terms energy: -160.329370 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -610.375429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.375429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.775118 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.000 local terms energy: -170.919314 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -596.520727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.520727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.704172 (E_RNA) where: Base-Base interactions energy: -433.988 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.004 local terms energy: -162.711837 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.262 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -549.936799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.936799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.523223 (E_RNA) where: Base-Base interactions energy: -407.060 where: short stacking energy: -151.146 Base-Backbone interact. energy: -1.545 local terms energy: -141.917765 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -537.431689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.431689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.784851 (E_RNA) where: Base-Base interactions energy: -397.602 where: short stacking energy: -144.679 Base-Backbone interact. energy: 2.235 local terms energy: -145.417516 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -533.439139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.439139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.104031 (E_RNA) where: Base-Base interactions energy: -399.540 where: short stacking energy: -150.628 Base-Backbone interact. energy: 0.831 local terms energy: -135.394500 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -518.983631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.983631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.828811 (E_RNA) where: Base-Base interactions energy: -397.415 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.168 local terms energy: -124.886820 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.641 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -522.260830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.260830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.877328 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -142.150 Base-Backbone interact. energy: 2.652 local terms energy: -131.172452 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -36.383 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: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -502.753870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.753870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.424441 (E_RNA) where: Base-Base interactions energy: -384.156 where: short stacking energy: -142.223 Base-Backbone interact. energy: 0.059 local terms energy: -120.327288 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -342.861980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.861980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.036135 (E_RNA) where: Base-Base interactions energy: -240.027 where: short stacking energy: -81.289 Base-Backbone interact. energy: -2.482 local terms energy: -109.527047 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 9.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -611.210937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.210937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.524374 (E_RNA) where: Base-Base interactions energy: -444.020 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.041 local terms energy: -167.898833 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -613.154493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.154493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.565028 (E_RNA) where: Base-Base interactions energy: -451.167 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.000 local terms energy: -162.398069 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -604.285249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.285249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.388840 (E_RNA) where: Base-Base interactions energy: -440.871 where: short stacking energy: -174.791 Base-Backbone interact. energy: -0.002 local terms energy: -164.547081 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -553.297394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.297394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.599144 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -150.013 Base-Backbone interact. energy: -2.816 local terms energy: -139.944840 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -534.365764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.365764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.889001 (E_RNA) where: Base-Base interactions energy: -405.720 where: short stacking energy: -156.652 Base-Backbone interact. energy: 6.828 local terms energy: -136.997660 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -530.569477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.569477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.973403 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -142.958 Base-Backbone interact. energy: 0.738 local terms energy: -129.889118 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -514.609446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.609446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.764213 (E_RNA) where: Base-Base interactions energy: -392.362 where: short stacking energy: -144.292 Base-Backbone interact. energy: 0.289 local terms energy: -123.691153 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -518.830270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.830270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.762247 (E_RNA) where: Base-Base interactions energy: -391.453 where: short stacking energy: -138.101 Base-Backbone interact. energy: 0.163 local terms energy: -131.708211 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -505.657253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.657253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.865364 (E_RNA) where: Base-Base interactions energy: -364.936 where: short stacking energy: -135.984 Base-Backbone interact. energy: 0.076 local terms energy: -143.005913 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -367.480815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.480815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.557599 (E_RNA) where: Base-Base interactions energy: -274.715 where: short stacking energy: -96.153 Base-Backbone interact. energy: 2.442 local terms energy: -104.284315 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -610.138398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.138398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.355285 (E_RNA) where: Base-Base interactions energy: -447.776 where: short stacking energy: -169.647 Base-Backbone interact. energy: 0.095 local terms energy: -163.851973 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -602.005025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.005025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.144956 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.282 local terms energy: -161.601847 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -604.273151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.273151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.621100 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.241 local terms energy: -162.365618 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -545.149572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.149572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.264830 (E_RNA) where: Base-Base interactions energy: -408.261 where: short stacking energy: -154.589 Base-Backbone interact. energy: -1.843 local terms energy: -136.160461 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -550.552261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.552261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.920072 (E_RNA) where: Base-Base interactions energy: -412.732 where: short stacking energy: -150.371 Base-Backbone interact. energy: 0.814 local terms energy: -139.002430 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -516.885663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.885663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.417801 (E_RNA) where: Base-Base interactions energy: -382.974 where: short stacking energy: -139.321 Base-Backbone interact. energy: 2.585 local terms energy: -137.029214 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -526.497186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.497186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.386308 (E_RNA) where: Base-Base interactions energy: -392.759 where: short stacking energy: -147.570 Base-Backbone interact. energy: -1.077 local terms energy: -133.550000 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -495.731742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.731742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.750168 (E_RNA) where: Base-Base interactions energy: -375.421 where: short stacking energy: -138.525 Base-Backbone interact. energy: 0.334 local terms energy: -124.663905 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -495.486026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.486026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.647222 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -144.985 Base-Backbone interact. energy: 2.237 local terms energy: -122.726586 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -353.848362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.848362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.144383 (E_RNA) where: Base-Base interactions energy: -264.250 where: short stacking energy: -94.284 Base-Backbone interact. energy: 1.039 local terms energy: -101.933999 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 11.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -605.728273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.016426 (E_RNA) where: Base-Base interactions energy: -442.228 where: short stacking energy: -177.445 Base-Backbone interact. energy: -0.581 local terms energy: -164.930646 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -598.144288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.144288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.487668 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.001 local terms energy: -161.520496 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -607.025751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.025751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.289999 (E_RNA) where: Base-Base interactions energy: -443.000 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.001 local terms energy: -164.289433 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -542.317023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.317023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.631659 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -155.333 Base-Backbone interact. energy: 2.326 local terms energy: -130.151795 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -539.236182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.236182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.843172 (E_RNA) where: Base-Base interactions energy: -401.484 where: short stacking energy: -145.757 Base-Backbone interact. energy: 0.274 local terms energy: -139.632602 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -531.420175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.420175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.768958 (E_RNA) where: Base-Base interactions energy: -393.233 where: short stacking energy: -147.282 Base-Backbone interact. energy: -1.630 local terms energy: -136.905319 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -41.668 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: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -525.571916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.571916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.213303 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.033 local terms energy: -135.257278 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -497.719206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.719206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.404920 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -155.273 Base-Backbone interact. energy: 0.372 local terms energy: -107.206976 where: bonds (distance) C4'-P energy: -8.713 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -504.421247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.421247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.361601 (E_RNA) where: Base-Base interactions energy: -383.532 where: short stacking energy: -146.204 Base-Backbone interact. energy: 4.480 local terms energy: -126.309343 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -390.577567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.577567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.875576 (E_RNA) where: Base-Base interactions energy: -300.048 where: short stacking energy: -112.080 Base-Backbone interact. energy: 0.737 local terms energy: -106.564858 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 15.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -609.051249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.051249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.253264 (E_RNA) where: Base-Base interactions energy: -450.383 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.001 local terms energy: -159.402043 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -621.605192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.605192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.814475 (E_RNA) where: Base-Base interactions energy: -452.037 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.003 local terms energy: -169.774041 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -597.317850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.317850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.486814 (E_RNA) where: Base-Base interactions energy: -442.233 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.291 local terms energy: -155.238587 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -555.082208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.082208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.519288 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.333 local terms energy: -150.188093 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -539.473266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.473266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.484133 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -148.568 Base-Backbone interact. energy: 1.690 local terms energy: -138.029192 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -547.227912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.227912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543569 (E_RNA) where: Base-Base interactions energy: -408.457 where: short stacking energy: -154.955 Base-Backbone interact. energy: 1.300 local terms energy: -140.387133 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -536.244871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.244871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.292323 (E_RNA) where: Base-Base interactions energy: -385.182 where: short stacking energy: -147.227 Base-Backbone interact. energy: -1.555 local terms energy: -150.555720 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -525.397609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.397609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.022735 (E_RNA) where: Base-Base interactions energy: -387.821 where: short stacking energy: -137.825 Base-Backbone interact. energy: -1.354 local terms energy: -136.848618 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -490.030947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.030947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.789870 (E_RNA) where: Base-Base interactions energy: -366.595 where: short stacking energy: -133.384 Base-Backbone interact. energy: 2.839 local terms energy: -131.033315 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -368.345282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.345282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.093786 (E_RNA) where: Base-Base interactions energy: -271.859 where: short stacking energy: -103.211 Base-Backbone interact. energy: -0.678 local terms energy: -111.556824 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 15.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -616.812248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.812248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.046279 (E_RNA) where: Base-Base interactions energy: -450.871 where: short stacking energy: -179.681 Base-Backbone interact. energy: -0.476 local terms energy: -165.698897 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -50.144 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: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -595.598032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.598032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.835135 (E_RNA) where: Base-Base interactions energy: -444.550 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.006 local terms energy: -152.649611 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -565.523138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.523138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.940361 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.064 local terms energy: -146.418803 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -43.590 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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -592.489227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.489227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.569104 (E_RNA) where: Base-Base interactions energy: -436.098 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.001 local terms energy: -156.482015 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -550.900242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.900242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.427757 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -153.625 Base-Backbone interact. energy: -1.586 local terms energy: -143.127712 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -40.131 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: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -537.969642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.969642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.947818 (E_RNA) where: Base-Base interactions energy: -411.484 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.487 local terms energy: -131.977332 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 5.978 (S_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: 168 Temperature: 1.200000 Total energy: -536.378919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.378919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.559362 (E_RNA) where: Base-Base interactions energy: -402.855 where: short stacking energy: -149.627 Base-Backbone interact. energy: -1.936 local terms energy: -132.767777 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -36.564 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: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -515.105782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.105782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.576136 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -142.107 Base-Backbone interact. energy: -0.623 local terms energy: -122.849938 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -461.446063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.446063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.729378 (E_RNA) where: Base-Base interactions energy: -348.169 where: short stacking energy: -132.523 Base-Backbone interact. energy: 0.529 local terms energy: -119.297813 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -354.256512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.256512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.029962 (E_RNA) where: Base-Base interactions energy: -265.628 where: short stacking energy: -97.919 Base-Backbone interact. energy: -0.533 local terms energy: -105.868677 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 17.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -615.371277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.371277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.529178 (E_RNA) where: Base-Base interactions energy: -442.074 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.000 local terms energy: -173.454940 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -597.188909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.188909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.705525 (E_RNA) where: Base-Base interactions energy: -442.271 where: short stacking energy: -174.816 Base-Backbone interact. energy: -0.125 local terms energy: -156.744048 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -567.538960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.538960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.853376 (E_RNA) where: Base-Base interactions energy: -415.253 where: short stacking energy: -155.728 Base-Backbone interact. energy: 1.058 local terms energy: -153.658524 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -594.872585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.231310 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.144 local terms energy: -162.694303 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -535.768084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.768084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.790697 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -146.856 Base-Backbone interact. energy: -1.923 local terms energy: -135.950495 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -38.688 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: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -532.463953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.463953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.865310 (E_RNA) where: Base-Base interactions energy: -403.939 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.798 local terms energy: -129.128112 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -530.012766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.012766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.215889 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -149.163 Base-Backbone interact. energy: 1.953 local terms energy: -146.079492 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -517.408743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.408743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.680320 (E_RNA) where: Base-Base interactions energy: -379.535 where: short stacking energy: -134.459 Base-Backbone interact. energy: -1.097 local terms energy: -138.048043 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -451.013319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.013319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.265818 (E_RNA) where: Base-Base interactions energy: -349.515 where: short stacking energy: -124.925 Base-Backbone interact. energy: 1.304 local terms energy: -113.054611 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 10.252 (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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -331.307138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.307138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.127026 (E_RNA) where: Base-Base interactions energy: -247.374 where: short stacking energy: -89.542 Base-Backbone interact. energy: 0.882 local terms energy: -99.634547 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 14.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -612.592079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.592079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.078380 (E_RNA) where: Base-Base interactions energy: -447.635 where: short stacking energy: -175.142 Base-Backbone interact. energy: -0.020 local terms energy: -166.020468 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -604.917588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.917588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965000 (E_RNA) where: Base-Base interactions energy: -442.156 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.281 local terms energy: -162.668875 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.047 (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: 170 Temperature: 1.000000 Total energy: -603.029223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.029223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.132214 (E_RNA) where: Base-Base interactions energy: -443.462 where: short stacking energy: -173.838 Base-Backbone interact. energy: -0.001 local terms energy: -159.691222 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -563.431592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.431592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.570723 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -157.929 Base-Backbone interact. energy: 0.908 local terms energy: -142.265797 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -559.121144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.121144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.577801 (E_RNA) where: Base-Base interactions energy: -412.249 where: short stacking energy: -153.147 Base-Backbone interact. energy: 1.916 local terms energy: -149.245126 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -41.844 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: 170 Temperature: 1.150000 Total energy: -536.731291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.731291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.335810 (E_RNA) where: Base-Base interactions energy: -401.124 where: short stacking energy: -150.899 Base-Backbone interact. energy: -0.565 local terms energy: -135.646527 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -514.355423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.355423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.100482 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -139.133 Base-Backbone interact. energy: 2.702 local terms energy: -122.922097 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -38.311 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: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -512.322847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.322847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.220978 (E_RNA) where: Base-Base interactions energy: -382.082 where: short stacking energy: -132.217 Base-Backbone interact. energy: 1.273 local terms energy: -133.411784 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -469.668903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.668903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.153408 (E_RNA) where: Base-Base interactions energy: -361.784 where: short stacking energy: -127.303 Base-Backbone interact. energy: 2.822 local terms energy: -116.191297 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 5.485 (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: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -313.612341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.612341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.922658 (E_RNA) where: Base-Base interactions energy: -219.810 where: short stacking energy: -93.091 Base-Backbone interact. energy: -0.691 local terms energy: -118.422091 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 25.310 (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: 171 Temperature: 0.900000 Total energy: -609.285701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.285701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.555176 (E_RNA) where: Base-Base interactions energy: -445.478 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.004 local terms energy: -165.836097 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -603.130104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.130104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.389076 (E_RNA) where: Base-Base interactions energy: -444.310 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.001 local terms energy: -159.077896 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.534 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: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -597.921015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.921015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.179106 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.001 local terms energy: -159.751073 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -558.569262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.532219 (E_RNA) where: Base-Base interactions energy: -413.585 where: short stacking energy: -152.457 Base-Backbone interact. energy: -1.045 local terms energy: -144.902751 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -547.102073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.102073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.777939 (E_RNA) where: Base-Base interactions energy: -393.609 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.664 local terms energy: -153.505699 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -42.619 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: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -530.887965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.887965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.480592 (E_RNA) where: Base-Base interactions energy: -400.257 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.627 local terms energy: -130.596530 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -520.564242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.564242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.939929 (E_RNA) where: Base-Base interactions energy: -381.178 where: short stacking energy: -138.198 Base-Backbone interact. energy: -1.961 local terms energy: -138.800598 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -519.732696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.732696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.750452 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -151.959 Base-Backbone interact. energy: 4.420 local terms energy: -122.477173 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -38.592 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: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -462.142764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.142764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.487743 (E_RNA) where: Base-Base interactions energy: -345.751 where: short stacking energy: -118.563 Base-Backbone interact. energy: 1.657 local terms energy: -122.393423 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 4.345 (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: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -312.054157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.054157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.078432 (E_RNA) where: Base-Base interactions energy: -240.019 where: short stacking energy: -99.318 Base-Backbone interact. energy: -0.849 local terms energy: -89.210669 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 18.024 (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: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -613.946163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.946163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.153109 (E_RNA) where: Base-Base interactions energy: -455.642 where: short stacking energy: -176.348 Base-Backbone interact. energy: -0.002 local terms energy: -158.508696 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.856 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: 172 Temperature: 0.950000 Total energy: -606.205872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.205872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.635485 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.002 local terms energy: -167.355313 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.200 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: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -563.164702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.164702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.592486 (E_RNA) where: Base-Base interactions energy: -420.879 where: short stacking energy: -159.984 Base-Backbone interact. energy: 0.883 local terms energy: -143.596141 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -586.286246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.286246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.286246 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.000 local terms energy: -152.727806 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -546.599379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.599379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.318987 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -146.937 Base-Backbone interact. energy: 1.318 local terms energy: -144.695803 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -37.085 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -525.711964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.711964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.963275 (E_RNA) where: Base-Base interactions energy: -393.549 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.726 local terms energy: -131.687889 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -520.804132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.804132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.898928 (E_RNA) where: Base-Base interactions energy: -387.658 where: short stacking energy: -147.449 Base-Backbone interact. energy: 2.928 local terms energy: -141.168996 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 5.095 (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: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -525.773500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.773500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.181455 (E_RNA) where: Base-Base interactions energy: -398.167 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.936 local terms energy: -127.078462 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -39.720 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: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -447.290563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.290563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.332229 (E_RNA) where: Base-Base interactions energy: -339.410 where: short stacking energy: -117.271 Base-Backbone interact. energy: -1.153 local terms energy: -111.875015 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -312.531100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.531100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.177191 (E_RNA) where: Base-Base interactions energy: -227.427 where: short stacking energy: -80.251 Base-Backbone interact. energy: 2.608 local terms energy: -105.357476 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 17.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -609.521688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.521688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.149847 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.004 local terms energy: -171.698566 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -50.765 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: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -610.720955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.720955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.142824 (E_RNA) where: Base-Base interactions energy: -447.397 where: short stacking energy: -168.913 Base-Backbone interact. energy: 0.780 local terms energy: -164.555237 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -555.669882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.669882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.311581 (E_RNA) where: Base-Base interactions energy: -402.929 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.126 local terms energy: -153.256031 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -585.856666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.080729 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.242 local terms energy: -151.420968 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -46.632 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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -545.664728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.664728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.154303 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.420 local terms energy: -142.291909 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -535.717494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.717494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.955040 (E_RNA) where: Base-Base interactions energy: -403.301 where: short stacking energy: -147.831 Base-Backbone interact. energy: 2.136 local terms energy: -134.789212 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -524.789538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.789538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.353361 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -145.223 Base-Backbone interact. energy: 0.243 local terms energy: -130.614704 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -527.252966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.252966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.695832 (E_RNA) where: Base-Base interactions energy: -406.965 where: short stacking energy: -153.434 Base-Backbone interact. energy: 1.134 local terms energy: -121.864881 where: bonds (distance) C4'-P energy: -9.698 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -444.879122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.879122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.242548 (E_RNA) where: Base-Base interactions energy: -340.029 where: short stacking energy: -122.588 Base-Backbone interact. energy: 1.076 local terms energy: -112.289619 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -330.859902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.859902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.882829 (E_RNA) where: Base-Base interactions energy: -256.110 where: short stacking energy: -92.597 Base-Backbone interact. energy: 1.690 local terms energy: -95.462324 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 19.023 (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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -608.489807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.489807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.690215 (E_RNA) where: Base-Base interactions energy: -450.726 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.001 local terms energy: -158.764763 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -606.360240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.560875 (E_RNA) where: Base-Base interactions energy: -441.348 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.002 local terms energy: -165.210435 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -593.059237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.059237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.301343 (E_RNA) where: Base-Base interactions energy: -440.356 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.002 local terms energy: -152.943459 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.447 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: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -541.588561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.588561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.584439 (E_RNA) where: Base-Base interactions energy: -396.605 where: short stacking energy: -140.096 Base-Backbone interact. energy: -1.300 local terms energy: -144.680052 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.996 (S_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: 174 Temperature: 1.100000 Total energy: -541.855309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.855309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.269519 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -140.339 Base-Backbone interact. energy: -1.296 local terms energy: -143.433507 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -543.319263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.319263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.550037 (E_RNA) where: Base-Base interactions energy: -401.128 where: short stacking energy: -147.033 Base-Backbone interact. energy: 0.488 local terms energy: -142.909801 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -42.816 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: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -527.395559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.395559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.909102 (E_RNA) where: Base-Base interactions energy: -388.731 where: short stacking energy: -140.863 Base-Backbone interact. energy: 2.813 local terms energy: -141.990813 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -524.531721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.531721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.178254 (E_RNA) where: Base-Base interactions energy: -390.915 where: short stacking energy: -143.979 Base-Backbone interact. energy: 0.042 local terms energy: -135.305352 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -438.641737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.641737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.100446 (E_RNA) where: Base-Base interactions energy: -323.180 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.280 local terms energy: -118.747469 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -317.421532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.421532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.818888 (E_RNA) where: Base-Base interactions energy: -237.768 where: short stacking energy: -91.240 Base-Backbone interact. energy: 0.008 local terms energy: -102.058565 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 22.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -604.304907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.304907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.851928 (E_RNA) where: Base-Base interactions energy: -441.341 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.003 local terms energy: -163.668202 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -614.550547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.550547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.793095 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.001 local terms energy: -174.123384 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -586.662908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.662908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.912764 (E_RNA) where: Base-Base interactions energy: -434.219 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.245 local terms energy: -152.449236 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -47.193 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: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -544.460432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.460432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.805497 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -147.494 Base-Backbone interact. energy: 0.192 local terms energy: -131.437067 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -535.739922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.739922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.103875 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -146.909 Base-Backbone interact. energy: -0.254 local terms energy: -138.217547 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -529.496587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.496587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.910062 (E_RNA) where: Base-Base interactions energy: -382.667 where: short stacking energy: -141.637 Base-Backbone interact. energy: -0.989 local terms energy: -147.254140 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -531.836633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.836633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.069066 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -155.435 Base-Backbone interact. energy: 1.198 local terms energy: -122.259978 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -510.911522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.911522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.373659 (E_RNA) where: Base-Base interactions energy: -382.480 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.198 local terms energy: -131.695574 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -446.872763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.872763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.250801 (E_RNA) where: Base-Base interactions energy: -344.499 where: short stacking energy: -119.800 Base-Backbone interact. energy: 1.563 local terms energy: -108.315091 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -32.176 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -341.310864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.310864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.820239 (E_RNA) where: Base-Base interactions energy: -259.161 where: short stacking energy: -95.871 Base-Backbone interact. energy: -0.159 local terms energy: -97.500196 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 15.509 (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: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -606.314028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.314028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.477001 (E_RNA) where: Base-Base interactions energy: -444.890 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.046 local terms energy: -161.541752 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -609.667519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.667519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.891963 (E_RNA) where: Base-Base interactions energy: -443.762 where: short stacking energy: -171.929 Base-Backbone interact. energy: -0.280 local terms energy: -167.942772 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -598.259505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.259505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.500720 (E_RNA) where: Base-Base interactions energy: -440.338 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.002 local terms energy: -158.160548 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -547.892667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.807543 (E_RNA) where: Base-Base interactions energy: -402.920 where: short stacking energy: -150.990 Base-Backbone interact. energy: -0.978 local terms energy: -146.909565 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -542.585522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.585522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.083021 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -155.462 Base-Backbone interact. energy: 0.039 local terms energy: -127.740449 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -37.400 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -537.323814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.323814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.754775 (E_RNA) where: Base-Base interactions energy: -402.943 where: short stacking energy: -148.827 Base-Backbone interact. energy: 1.515 local terms energy: -136.326519 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -42.467 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: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -521.097725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.097725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.241089 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -142.053 Base-Backbone interact. energy: 0.726 local terms energy: -138.294689 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -523.826628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.826628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.651111 (E_RNA) where: Base-Base interactions energy: -396.744 where: short stacking energy: -152.681 Base-Backbone interact. energy: 2.396 local terms energy: -130.303004 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -41.053 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: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -458.403913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.403913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.615798 (E_RNA) where: Base-Base interactions energy: -336.931 where: short stacking energy: -122.010 Base-Backbone interact. energy: -0.729 local terms energy: -124.955233 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -334.995762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.995762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.386419 (E_RNA) where: Base-Base interactions energy: -253.686 where: short stacking energy: -99.416 Base-Backbone interact. energy: -0.009 local terms energy: -97.691607 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 16.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -607.739312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.739312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.878157 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.000 local terms energy: -164.417500 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -51.707 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: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -591.435219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.435219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.791928 (E_RNA) where: Base-Base interactions energy: -437.813 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.002 local terms energy: -153.976414 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -599.400502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.400502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.459703 (E_RNA) where: Base-Base interactions energy: -443.216 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.001 local terms energy: -156.242912 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -47.049 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -558.709063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.761372 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -159.790 Base-Backbone interact. energy: 3.667 local terms energy: -136.717288 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -547.780077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.780077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.002952 (E_RNA) where: Base-Base interactions energy: -414.092 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.911 local terms energy: -136.000306 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -543.508270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.508270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.701815 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -145.981 Base-Backbone interact. energy: 1.426 local terms energy: -132.525797 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -39.951 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: 177 Temperature: 1.200000 Total energy: -528.492743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.492743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.679859 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -146.772 Base-Backbone interact. energy: 1.951 local terms energy: -130.410449 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -528.245492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.245492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.582703 (E_RNA) where: Base-Base interactions energy: -388.824 where: short stacking energy: -152.082 Base-Backbone interact. energy: 0.341 local terms energy: -140.099385 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -451.291527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.291527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.545606 (E_RNA) where: Base-Base interactions energy: -335.788 where: short stacking energy: -121.646 Base-Backbone interact. energy: 7.108 local terms energy: -124.866251 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -319.270256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.270256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.511827 (E_RNA) where: Base-Base interactions energy: -246.636 where: short stacking energy: -85.755 Base-Backbone interact. energy: 3.994 local terms energy: -91.869732 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 15.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -614.089950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.089950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.313068 (E_RNA) where: Base-Base interactions energy: -449.848 where: short stacking energy: -173.409 Base-Backbone interact. energy: -0.159 local terms energy: -164.305378 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -604.744975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.744975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.833060 (E_RNA) where: Base-Base interactions energy: -444.776 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.001 local terms energy: -160.055571 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -594.961598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.961598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.850246 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.000 local terms energy: -162.928951 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -556.528301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.528301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.804200 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -150.113 Base-Backbone interact. energy: 0.740 local terms energy: -150.193019 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -40.134 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: 178 Temperature: 1.100000 Total energy: -548.433062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.433062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.477837 (E_RNA) where: Base-Base interactions energy: -407.737 where: short stacking energy: -152.261 Base-Backbone interact. energy: 0.049 local terms energy: -141.790000 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -539.841435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.841435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.777771 (E_RNA) where: Base-Base interactions energy: -389.054 where: short stacking energy: -143.147 Base-Backbone interact. energy: -0.483 local terms energy: -153.240399 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -526.292100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.292100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.833255 (E_RNA) where: Base-Base interactions energy: -402.301 where: short stacking energy: -149.999 Base-Backbone interact. energy: 1.624 local terms energy: -126.156649 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -40.541 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: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -530.299456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.299456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.977507 (E_RNA) where: Base-Base interactions energy: -398.640 where: short stacking energy: -148.311 Base-Backbone interact. energy: 1.522 local terms energy: -133.859472 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -458.225333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.225333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.511945 (E_RNA) where: Base-Base interactions energy: -360.428 where: short stacking energy: -127.202 Base-Backbone interact. energy: 5.522 local terms energy: -105.081810 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -340.608937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.608937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.823557 (E_RNA) where: Base-Base interactions energy: -241.768 where: short stacking energy: -91.293 Base-Backbone interact. energy: 0.667 local terms energy: -116.722324 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 17.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -608.873675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.873675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.274072 (E_RNA) where: Base-Base interactions energy: -441.149 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.000 local terms energy: -168.124409 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -50.844 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -596.860631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.860631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.084263 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.288 local terms energy: -159.038544 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -594.886414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.886414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.128075 (E_RNA) where: Base-Base interactions energy: -440.753 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.282 local terms energy: -154.092451 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -46.866 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: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -559.122593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.122593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.380080 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.808 local terms energy: -145.156436 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -537.387337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.387337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.288021 (E_RNA) where: Base-Base interactions energy: -402.327 where: short stacking energy: -150.976 Base-Backbone interact. energy: 1.064 local terms energy: -137.025427 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -539.521949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.521949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.382832 (E_RNA) where: Base-Base interactions energy: -399.521 where: short stacking energy: -146.502 Base-Backbone interact. energy: -1.369 local terms energy: -142.492892 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -547.188733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.188733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.763436 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -153.732 Base-Backbone interact. energy: 0.929 local terms energy: -136.696669 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -524.516956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.516956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.797790 (E_RNA) where: Base-Base interactions energy: -400.654 where: short stacking energy: -148.848 Base-Backbone interact. energy: 1.047 local terms energy: -125.190836 where: bonds (distance) C4'-P energy: -6.355 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -451.388864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.388864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.090895 (E_RNA) where: Base-Base interactions energy: -350.913 where: short stacking energy: -120.865 Base-Backbone interact. energy: 1.745 local terms energy: -104.922781 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -28.060 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -349.682090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.682090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.548867 (E_RNA) where: Base-Base interactions energy: -271.412 where: short stacking energy: -97.805 Base-Backbone interact. energy: 1.756 local terms energy: -95.892198 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 15.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -606.458639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.458639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.650705 (E_RNA) where: Base-Base interactions energy: -436.082 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.002 local terms energy: -170.567182 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -600.293288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.293288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836102 (E_RNA) where: Base-Base interactions energy: -440.451 where: short stacking energy: -174.631 Base-Backbone interact. energy: -0.290 local terms energy: -160.095831 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -595.224348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.224348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374207 (E_RNA) where: Base-Base interactions energy: -434.301 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.127 local terms energy: -160.946973 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -559.546373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.546373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.948130 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -158.398 Base-Backbone interact. energy: 1.437 local terms energy: -141.670678 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -42.656 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: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -548.514176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.514176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.733093 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -150.998 Base-Backbone interact. energy: 0.571 local terms energy: -133.584274 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -541.557765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.557765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.912703 (E_RNA) where: Base-Base interactions energy: -387.403 where: short stacking energy: -140.905 Base-Backbone interact. energy: -1.081 local terms energy: -154.428544 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -540.405585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.405585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.024598 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.545 local terms energy: -126.811545 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -40.696 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: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -519.280815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.280815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.819746 (E_RNA) where: Base-Base interactions energy: -387.206 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.221 local terms energy: -136.393136 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -336.485761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.485761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.242066 (E_RNA) where: Base-Base interactions energy: -236.608 where: short stacking energy: -84.468 Base-Backbone interact. energy: -2.078 local terms energy: -114.555997 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 16.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -456.985015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.985015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.104357 (E_RNA) where: Base-Base interactions energy: -351.824 where: short stacking energy: -122.718 Base-Backbone interact. energy: 1.970 local terms energy: -109.249488 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -612.110773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.110773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.345446 (E_RNA) where: Base-Base interactions energy: -456.736 where: short stacking energy: -176.692 Base-Backbone interact. energy: -0.211 local terms energy: -155.398443 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -594.813958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.813958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.582483 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.000 local terms energy: -165.357894 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 1.769 (S_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: 181 Temperature: 1.000000 Total energy: -596.362534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.362534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574488 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -174.839 Base-Backbone interact. energy: -0.007 local terms energy: -157.751217 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -558.417912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.417912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.651060 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -157.384 Base-Backbone interact. energy: 0.571 local terms energy: -151.235795 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -42.195 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: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -536.792800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.792800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.455832 (E_RNA) where: Base-Base interactions energy: -398.262 where: short stacking energy: -143.643 Base-Backbone interact. energy: -0.600 local terms energy: -138.593769 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -38.196 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: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -539.514320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.514320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.221453 (E_RNA) where: Base-Base interactions energy: -400.297 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.139 local terms energy: -139.784965 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -524.513629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.513629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.186909 (E_RNA) where: Base-Base interactions energy: -399.321 where: short stacking energy: -145.864 Base-Backbone interact. energy: 1.457 local terms energy: -128.323004 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 1.673 (S_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: 181 Temperature: 1.250000 Total energy: -346.452033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.452033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.510647 (E_RNA) where: Base-Base interactions energy: -256.354 where: short stacking energy: -93.358 Base-Backbone interact. energy: 2.486 local terms energy: -106.643189 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 14.059 (S_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: 181 Temperature: 1.300000 Total energy: -532.266538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.266538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.739952 (E_RNA) where: Base-Base interactions energy: -393.417 where: short stacking energy: -148.505 Base-Backbone interact. energy: 1.851 local terms energy: -142.174149 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 1.473 (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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -447.705916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.705916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.238976 (E_RNA) where: Base-Base interactions energy: -350.361 where: short stacking energy: -124.466 Base-Backbone interact. energy: -0.301 local terms energy: -99.576951 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -4.403 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -32.355 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: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -605.734500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.734500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.065059 (E_RNA) where: Base-Base interactions energy: -437.158 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.165 local terms energy: -168.742661 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -603.110484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.110484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.165617 (E_RNA) where: Base-Base interactions energy: -447.357 where: short stacking energy: -177.055 Base-Backbone interact. energy: -0.576 local terms energy: -155.231953 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -602.621114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.621114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.079475 (E_RNA) where: Base-Base interactions energy: -445.375 where: short stacking energy: -172.323 Base-Backbone interact. energy: 0.376 local terms energy: -158.079704 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -555.611865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.611865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.973587 (E_RNA) where: Base-Base interactions energy: -409.093 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.694 local terms energy: -146.186647 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -543.289292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.289292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.565912 (E_RNA) where: Base-Base interactions energy: -399.569 where: short stacking energy: -147.837 Base-Backbone interact. energy: 1.836 local terms energy: -146.833312 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -538.474623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.474623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.037687 (E_RNA) where: Base-Base interactions energy: -402.538 where: short stacking energy: -143.637 Base-Backbone interact. energy: 2.613 local terms energy: -139.112695 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -514.046005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.046005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.476885 (E_RNA) where: Base-Base interactions energy: -375.043 where: short stacking energy: -138.963 Base-Backbone interact. energy: 0.991 local terms energy: -143.425008 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -351.211514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.211514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.939941 (E_RNA) where: Base-Base interactions energy: -263.947 where: short stacking energy: -90.777 Base-Backbone interact. energy: -2.806 local terms energy: -91.187337 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -500.593632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.593632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.732598 (E_RNA) where: Base-Base interactions energy: -382.498 where: short stacking energy: -137.519 Base-Backbone interact. energy: -0.432 local terms energy: -121.802845 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -451.995267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.995267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.153863 (E_RNA) where: Base-Base interactions energy: -342.523 where: short stacking energy: -119.332 Base-Backbone interact. energy: -0.053 local terms energy: -116.578409 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -605.309870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.309870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.611914 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.019 local terms energy: -169.204297 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -615.897165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.897165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.993679 (E_RNA) where: Base-Base interactions energy: -451.040 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.004 local terms energy: -164.950349 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -49.863 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: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -593.456125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.456125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.589983 (E_RNA) where: Base-Base interactions energy: -439.383 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.158 local terms energy: -154.048864 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.478 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: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -551.841686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.273990 (E_RNA) where: Base-Base interactions energy: -411.344 where: short stacking energy: -151.759 Base-Backbone interact. energy: 0.408 local terms energy: -141.338561 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -546.270650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.270650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.420050 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -153.283 Base-Backbone interact. energy: 0.209 local terms energy: -137.184731 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -39.361 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: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -535.618189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.618189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.224918 (E_RNA) where: Base-Base interactions energy: -399.231 where: short stacking energy: -152.288 Base-Backbone interact. energy: 1.084 local terms energy: -138.077658 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -41.812 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: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -516.631390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.631390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.650255 (E_RNA) where: Base-Base interactions energy: -380.157 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.412 local terms energy: -144.080815 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -524.688482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.688482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.073044 (E_RNA) where: Base-Base interactions energy: -404.019 where: short stacking energy: -145.706 Base-Backbone interact. energy: 0.414 local terms energy: -121.468158 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -9.937 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -358.805741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.805741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.060678 (E_RNA) where: Base-Base interactions energy: -251.482 where: short stacking energy: -97.968 Base-Backbone interact. energy: -1.062 local terms energy: -119.517151 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 13.255 (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: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -445.435153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.435153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.939355 (E_RNA) where: Base-Base interactions energy: -336.626 where: short stacking energy: -121.889 Base-Backbone interact. energy: 0.746 local terms energy: -114.059302 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -609.910632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.910632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.027879 (E_RNA) where: Base-Base interactions energy: -443.767 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.298 local terms energy: -165.962805 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -600.761099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.761099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.466058 (E_RNA) where: Base-Base interactions energy: -444.076 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.724 local terms energy: -156.751509 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -596.441398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.441398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.533726 (E_RNA) where: Base-Base interactions energy: -444.613 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.002 local terms energy: -151.919184 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.723 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -551.412159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.412159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.527897 (E_RNA) where: Base-Base interactions energy: -417.041 where: short stacking energy: -155.240 Base-Backbone interact. energy: 1.556 local terms energy: -136.043540 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -542.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.378159 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -154.845 Base-Backbone interact. energy: 1.402 local terms energy: -135.374818 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -533.887935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.887935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.730895 (E_RNA) where: Base-Base interactions energy: -399.280 where: short stacking energy: -142.361 Base-Backbone interact. energy: 0.075 local terms energy: -135.525952 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -501.573268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.573268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.732793 (E_RNA) where: Base-Base interactions energy: -369.842 where: short stacking energy: -139.236 Base-Backbone interact. energy: 2.082 local terms energy: -137.972613 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -35.600 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: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -509.061622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.061622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.682914 (E_RNA) where: Base-Base interactions energy: -393.741 where: short stacking energy: -137.122 Base-Backbone interact. energy: 1.313 local terms energy: -117.255282 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -442.308380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.308380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.946099 (E_RNA) where: Base-Base interactions energy: -327.977 where: short stacking energy: -118.996 Base-Backbone interact. energy: 1.837 local terms energy: -121.806454 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 5.638 (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: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -332.300310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.300310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.474924 (E_RNA) where: Base-Base interactions energy: -249.166 where: short stacking energy: -99.964 Base-Backbone interact. energy: 0.245 local terms energy: -103.554154 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -3.645 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 20.175 (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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -615.955937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.955937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.995537 (E_RNA) where: Base-Base interactions energy: -451.102 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.003 local terms energy: -164.890555 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -607.366762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.366762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.482552 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.022 local terms energy: -169.315130 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.343 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -590.991383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.991383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186925 (E_RNA) where: Base-Base interactions energy: -441.350 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.376 local terms energy: -149.460554 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -44.628 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: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -554.228804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.228804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.990101 (E_RNA) where: Base-Base interactions energy: -401.025 where: short stacking energy: -145.743 Base-Backbone interact. energy: 0.522 local terms energy: -154.487214 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -548.458620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.458620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.112644 (E_RNA) where: Base-Base interactions energy: -402.122 where: short stacking energy: -153.710 Base-Backbone interact. energy: 1.034 local terms energy: -148.024326 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -511.816545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.816545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.820219 (E_RNA) where: Base-Base interactions energy: -380.280 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.828 local terms energy: -132.712643 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 2.004 (S_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: 185 Temperature: 1.200000 Total energy: -529.191289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.191289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.706350 (E_RNA) where: Base-Base interactions energy: -399.860 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.918 local terms energy: -128.928265 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -509.930499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.930499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.124997 (E_RNA) where: Base-Base interactions energy: -382.537 where: short stacking energy: -137.616 Base-Backbone interact. energy: 1.823 local terms energy: -130.411110 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -452.260237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.260237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.699752 (E_RNA) where: Base-Base interactions energy: -349.144 where: short stacking energy: -120.571 Base-Backbone interact. energy: 1.490 local terms energy: -106.046529 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -24.554 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: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -307.690810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.690810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.808194 (E_RNA) where: Base-Base interactions energy: -232.005 where: short stacking energy: -94.600 Base-Backbone interact. energy: -2.450 local terms energy: -89.353640 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 16.117 (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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -603.126447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.126447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.197406 (E_RNA) where: Base-Base interactions energy: -446.945 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.157 local terms energy: -156.095369 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -603.418198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.418198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.053217 (E_RNA) where: Base-Base interactions energy: -453.172 where: short stacking energy: -178.664 Base-Backbone interact. energy: -0.003 local terms energy: -150.877916 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -49.971 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: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -598.113670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.417437 (E_RNA) where: Base-Base interactions energy: -436.669 where: short stacking energy: -169.717 Base-Backbone interact. energy: -0.116 local terms energy: -161.631654 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -553.481588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.481588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.743525 (E_RNA) where: Base-Base interactions energy: -410.319 where: short stacking energy: -147.543 Base-Backbone interact. energy: -1.083 local terms energy: -142.340931 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -39.456 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: 186 Temperature: 1.100000 Total energy: -518.216123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.216123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.415253 (E_RNA) where: Base-Base interactions energy: -381.449 where: short stacking energy: -140.617 Base-Backbone interact. energy: -0.025 local terms energy: -137.940600 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -538.698749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.698749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.816323 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -145.326 Base-Backbone interact. energy: 2.663 local terms energy: -136.184073 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -39.285 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -527.741736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.741736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.399674 (E_RNA) where: Base-Base interactions energy: -391.083 where: short stacking energy: -143.238 Base-Backbone interact. energy: 0.115 local terms energy: -137.432144 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -512.455531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.455531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.165202 (E_RNA) where: Base-Base interactions energy: -375.839 where: short stacking energy: -139.311 Base-Backbone interact. energy: -0.120 local terms energy: -139.205935 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 2.710 (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: 186 Temperature: 1.300000 Total energy: -443.656064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.656064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.732003 (E_RNA) where: Base-Base interactions energy: -345.115 where: short stacking energy: -123.407 Base-Backbone interact. energy: 4.194 local terms energy: -104.810994 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 2.076 (S_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: 186 Temperature: 1.350000 Total energy: -362.609222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.609222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.344988 (E_RNA) where: Base-Base interactions energy: -274.147 where: short stacking energy: -101.509 Base-Backbone interact. energy: -1.854 local terms energy: -101.344774 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 14.736 (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: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -602.084446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.084446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.803055 (E_RNA) where: Base-Base interactions energy: -450.086 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.000 local terms energy: -152.716911 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -46.660 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: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -613.726126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.726126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.050761 (E_RNA) where: Base-Base interactions energy: -453.173 where: short stacking energy: -176.872 Base-Backbone interact. energy: -0.000 local terms energy: -160.878130 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -597.884093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.884093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.550282 (E_RNA) where: Base-Base interactions energy: -441.358 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.000 local terms energy: -157.191868 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -553.939638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.939638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.578608 (E_RNA) where: Base-Base interactions energy: -408.951 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.607 local terms energy: -145.020839 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -41.999 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: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -539.948082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.948082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.426125 (E_RNA) where: Base-Base interactions energy: -401.288 where: short stacking energy: -148.965 Base-Backbone interact. energy: 0.453 local terms energy: -139.591157 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -38.145 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -539.106671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.106671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.370563 (E_RNA) where: Base-Base interactions energy: -408.858 where: short stacking energy: -152.343 Base-Backbone interact. energy: 1.855 local terms energy: -132.367109 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -521.776131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.776131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.381643 (E_RNA) where: Base-Base interactions energy: -390.221 where: short stacking energy: -145.323 Base-Backbone interact. energy: -0.880 local terms energy: -131.280845 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -514.462905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.462905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.222348 (E_RNA) where: Base-Base interactions energy: -384.072 where: short stacking energy: -140.983 Base-Backbone interact. energy: 3.735 local terms energy: -134.885948 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -37.764 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: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -449.967675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.967675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.106430 (E_RNA) where: Base-Base interactions energy: -337.247 where: short stacking energy: -119.101 Base-Backbone interact. energy: 1.704 local terms energy: -118.563606 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -363.535640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.535640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.767600 (E_RNA) where: Base-Base interactions energy: -278.103 where: short stacking energy: -100.906 Base-Backbone interact. energy: -1.047 local terms energy: -91.617585 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -609.907789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.907789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.090846 (E_RNA) where: Base-Base interactions energy: -447.659 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.000 local terms energy: -162.431323 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -49.661 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -598.060978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.060978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.284301 (E_RNA) where: Base-Base interactions energy: -435.450 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.021 local terms energy: -162.813050 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -563.862152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.862152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.247540 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -154.619 Base-Backbone interact. energy: 1.187 local terms energy: -150.052677 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -41.444 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: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -595.629995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.629995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.715010 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.123 local terms energy: -155.292500 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -539.938993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.938993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.612546 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -147.237 Base-Backbone interact. energy: 0.315 local terms energy: -135.155509 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -37.264 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: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -543.984120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.984120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.863598 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.416 local terms energy: -139.188824 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -530.505991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.505991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.473101 (E_RNA) where: Base-Base interactions energy: -393.062 where: short stacking energy: -142.188 Base-Backbone interact. energy: 0.006 local terms energy: -138.416602 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -521.461449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.461449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.984001 (E_RNA) where: Base-Base interactions energy: -390.337 where: short stacking energy: -149.910 Base-Backbone interact. energy: 0.435 local terms energy: -135.081765 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 3.523 (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: 188 Temperature: 1.300000 Total energy: -453.960761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.960761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.245639 (E_RNA) where: Base-Base interactions energy: -341.468 where: short stacking energy: -120.731 Base-Backbone interact. energy: 0.348 local terms energy: -115.124984 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -368.156102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.156102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.811629 (E_RNA) where: Base-Base interactions energy: -273.609 where: short stacking energy: -102.043 Base-Backbone interact. energy: -1.330 local terms energy: -102.872748 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -607.113421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.113421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.396215 (E_RNA) where: Base-Base interactions energy: -443.617 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.001 local terms energy: -163.778019 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -607.423266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.423266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.677804 (E_RNA) where: Base-Base interactions energy: -450.800 where: short stacking energy: -176.471 Base-Backbone interact. energy: -0.000 local terms energy: -156.877634 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -49.346 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: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -550.687036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.687036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.876415 (E_RNA) where: Base-Base interactions energy: -408.191 where: short stacking energy: -149.514 Base-Backbone interact. energy: 0.897 local terms energy: -143.582114 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -588.468632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.468632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538879 (E_RNA) where: Base-Base interactions energy: -434.965 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.002 local terms energy: -153.571392 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -523.698525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.698525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.538546 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -139.942 Base-Backbone interact. energy: 0.771 local terms energy: -139.014638 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -543.122513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.122513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.851844 (E_RNA) where: Base-Base interactions energy: -401.081 where: short stacking energy: -144.211 Base-Backbone interact. energy: -0.956 local terms energy: -141.814720 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -42.028 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: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -540.456242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.456242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.105928 (E_RNA) where: Base-Base interactions energy: -397.989 where: short stacking energy: -147.782 Base-Backbone interact. energy: 1.326 local terms energy: -144.442770 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -520.437412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.437412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.694120 (E_RNA) where: Base-Base interactions energy: -397.440 where: short stacking energy: -151.181 Base-Backbone interact. energy: 7.707 local terms energy: -130.960929 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -443.180590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.180590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.237636 (E_RNA) where: Base-Base interactions energy: -337.680 where: short stacking energy: -118.701 Base-Backbone interact. energy: 0.077 local terms energy: -109.634936 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -371.249413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.249413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.355210 (E_RNA) where: Base-Base interactions energy: -278.907 where: short stacking energy: -103.615 Base-Backbone interact. energy: -1.073 local terms energy: -101.375239 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 10.106 (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: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -609.547212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.547212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.109438 (E_RNA) where: Base-Base interactions energy: -446.104 where: short stacking energy: -175.318 Base-Backbone interact. energy: -0.001 local terms energy: -164.004379 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.114 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: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -612.053800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.053800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.117677 (E_RNA) where: Base-Base interactions energy: -446.725 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.002 local terms energy: -165.391179 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -602.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.826750 (E_RNA) where: Base-Base interactions energy: -437.582 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.014 local terms energy: -165.231157 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -547.961561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.961561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.320209 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -152.959 Base-Backbone interact. energy: 6.600 local terms energy: -144.810892 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -549.206748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.206748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.012319 (E_RNA) where: Base-Base interactions energy: -405.130 where: short stacking energy: -153.232 Base-Backbone interact. energy: 0.371 local terms energy: -145.253337 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -522.295811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.295811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.189305 (E_RNA) where: Base-Base interactions energy: -392.774 where: short stacking energy: -143.171 Base-Backbone interact. energy: -1.157 local terms energy: -130.258092 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -538.398612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.398612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.659721 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -149.936 Base-Backbone interact. energy: 0.695 local terms energy: -141.609707 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -518.749210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.749210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.125205 (E_RNA) where: Base-Base interactions energy: -381.985 where: short stacking energy: -139.168 Base-Backbone interact. energy: 1.117 local terms energy: -138.256921 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -396.617452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.617452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.053357 (E_RNA) where: Base-Base interactions energy: -300.591 where: short stacking energy: -100.960 Base-Backbone interact. energy: 0.781 local terms energy: -108.243274 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 11.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -428.304675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.304675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.250967 (E_RNA) where: Base-Base interactions energy: -332.195 where: short stacking energy: -114.498 Base-Backbone interact. energy: 5.615 local terms energy: -106.670505 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -614.027643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.027643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.149910 (E_RNA) where: Base-Base interactions energy: -444.639 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.240 local terms energy: -169.270715 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -606.880570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.019294 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.000 local terms energy: -167.535090 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -591.665649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.665649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.934716 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.000 local terms energy: -159.128466 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -546.396902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.396902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.132419 (E_RNA) where: Base-Base interactions energy: -407.107 where: short stacking energy: -149.911 Base-Backbone interact. energy: -1.163 local terms energy: -138.862519 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -540.081896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.081896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.516148 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.399 local terms energy: -141.248848 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -530.240502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.240502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.439995 (E_RNA) where: Base-Base interactions energy: -401.048 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.032 local terms energy: -129.359807 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -524.343035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.343035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.124072 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.840 local terms energy: -138.547192 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -515.033510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.033510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.143760 (E_RNA) where: Base-Base interactions energy: -368.203 where: short stacking energy: -135.685 Base-Backbone interact. energy: 0.287 local terms energy: -148.227857 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -388.269511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.269511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.888468 (E_RNA) where: Base-Base interactions energy: -298.065 where: short stacking energy: -98.870 Base-Backbone interact. energy: -1.772 local terms energy: -102.051993 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 13.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -428.534576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.534576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.107135 (E_RNA) where: Base-Base interactions energy: -321.878 where: short stacking energy: -113.899 Base-Backbone interact. energy: 1.980 local terms energy: -113.209043 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -609.880474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.880474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.042263 (E_RNA) where: Base-Base interactions energy: -442.032 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.002 local terms energy: -168.008672 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -601.217997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.217997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.653776 (E_RNA) where: Base-Base interactions energy: -440.870 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.004 local terms energy: -160.779824 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -596.648056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.648056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923846 (E_RNA) where: Base-Base interactions energy: -434.801 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.127 local terms energy: -161.995578 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -553.090992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.090992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.906481 (E_RNA) where: Base-Base interactions energy: -416.986 where: short stacking energy: -158.562 Base-Backbone interact. energy: 3.937 local terms energy: -140.857038 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.815 (S_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: 192 Temperature: 1.100000 Total energy: -558.694714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.694714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.409471 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.898 local terms energy: -152.491917 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -44.063 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: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -538.141718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.141718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.750201 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -144.621 Base-Backbone interact. energy: 0.278 local terms energy: -137.775733 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -517.506319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.506319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.478300 (E_RNA) where: Base-Base interactions energy: -398.716 where: short stacking energy: -143.394 Base-Backbone interact. energy: 1.679 local terms energy: -122.441190 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 1.972 (S_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: 192 Temperature: 1.250000 Total energy: -521.881898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.881898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.207273 (E_RNA) where: Base-Base interactions energy: -384.693 where: short stacking energy: -145.032 Base-Backbone interact. energy: 0.169 local terms energy: -137.683755 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -40.782 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: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -430.247153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.247153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.443965 (E_RNA) where: Base-Base interactions energy: -336.192 where: short stacking energy: -112.117 Base-Backbone interact. energy: 7.141 local terms energy: -104.393411 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -368.081933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.081933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.553468 (E_RNA) where: Base-Base interactions energy: -281.357 where: short stacking energy: -95.280 Base-Backbone interact. energy: 0.315 local terms energy: -96.512199 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -615.616600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.616600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.758369 (E_RNA) where: Base-Base interactions energy: -455.732 where: short stacking energy: -174.654 Base-Backbone interact. energy: -0.000 local terms energy: -160.025581 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -607.573830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.573830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.802541 (E_RNA) where: Base-Base interactions energy: -449.099 where: short stacking energy: -176.505 Base-Backbone interact. energy: -0.041 local terms energy: -158.662588 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -48.455 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -605.367815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.367815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.526265 (E_RNA) where: Base-Base interactions energy: -438.509 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.004 local terms energy: -167.013461 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -557.165592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.165592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.314030 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.705 local terms energy: -143.191100 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -41.811 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: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -556.984568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.984568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.474170 (E_RNA) where: Base-Base interactions energy: -409.631 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.310 local terms energy: -147.533563 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -524.276306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.276306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.186857 (E_RNA) where: Base-Base interactions energy: -395.120 where: short stacking energy: -140.800 Base-Backbone interact. energy: 2.067 local terms energy: -132.133593 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -526.397701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.397701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.672204 (E_RNA) where: Base-Base interactions energy: -395.109 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.709 local terms energy: -131.854147 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -511.689662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.689662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.158115 (E_RNA) where: Base-Base interactions energy: -387.541 where: short stacking energy: -146.015 Base-Backbone interact. energy: 3.221 local terms energy: -127.837866 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -443.501107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.501107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.453989 (E_RNA) where: Base-Base interactions energy: -354.123 where: short stacking energy: -128.703 Base-Backbone interact. energy: 1.038 local terms energy: -96.369037 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 5.953 (S_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: 193 Temperature: 1.350000 Total energy: -357.219079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.219079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.958565 (E_RNA) where: Base-Base interactions energy: -255.180 where: short stacking energy: -95.135 Base-Backbone interact. energy: 0.645 local terms energy: -111.423752 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 8.739 (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: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -610.774575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.774575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.041349 (E_RNA) where: Base-Base interactions energy: -443.908 where: short stacking energy: -172.161 Base-Backbone interact. energy: -0.001 local terms energy: -167.132688 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -610.021470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.021470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.523734 (E_RNA) where: Base-Base interactions energy: -445.002 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.002 local terms energy: -165.519999 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -51.297 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: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -601.865505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.865505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.012954 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.000 local terms energy: -171.091382 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -550.581599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.581599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.653259 (E_RNA) where: Base-Base interactions energy: -411.954 where: short stacking energy: -148.816 Base-Backbone interact. energy: -1.463 local terms energy: -138.235640 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -551.103570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.103570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.657653 (E_RNA) where: Base-Base interactions energy: -403.951 where: short stacking energy: -157.711 Base-Backbone interact. energy: 0.721 local terms energy: -148.428389 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -41.481 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: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -526.249211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.249211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.495755 (E_RNA) where: Base-Base interactions energy: -389.846 where: short stacking energy: -144.176 Base-Backbone interact. energy: -0.068 local terms energy: -137.581949 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -526.594995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.594995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.154473 (E_RNA) where: Base-Base interactions energy: -389.849 where: short stacking energy: -150.807 Base-Backbone interact. energy: -1.125 local terms energy: -136.180039 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -501.998270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.998270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.807961 (E_RNA) where: Base-Base interactions energy: -369.781 where: short stacking energy: -142.592 Base-Backbone interact. energy: -0.655 local terms energy: -132.371820 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -37.978 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: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -376.154586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.154586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.962923 (E_RNA) where: Base-Base interactions energy: -280.703 where: short stacking energy: -98.919 Base-Backbone interact. energy: 5.304 local terms energy: -114.563583 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 13.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -407.481078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.481078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.517862 (E_RNA) where: Base-Base interactions energy: -304.815 where: short stacking energy: -108.426 Base-Backbone interact. energy: 5.175 local terms energy: -117.877421 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 10.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -610.718844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.718844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.899612 (E_RNA) where: Base-Base interactions energy: -446.883 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.044 local terms energy: -163.973164 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -607.523276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.523276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.987439 (E_RNA) where: Base-Base interactions energy: -446.962 where: short stacking energy: -173.601 Base-Backbone interact. energy: -0.001 local terms energy: -161.024122 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -52.126 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -601.087018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.087018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.113977 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.001 local terms energy: -162.623219 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -561.992005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.992005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.349599 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -162.677 Base-Backbone interact. energy: 0.187 local terms energy: -140.653229 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -537.270482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.270482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.667295 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.257 local terms energy: -138.302406 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -529.235542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.235542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.403678 (E_RNA) where: Base-Base interactions energy: -400.301 where: short stacking energy: -152.545 Base-Backbone interact. energy: 0.791 local terms energy: -130.893591 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -38.725 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: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -512.513166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.513166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.489007 (E_RNA) where: Base-Base interactions energy: -376.627 where: short stacking energy: -141.547 Base-Backbone interact. energy: 0.920 local terms energy: -138.782203 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 1.976 (S_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: 195 Temperature: 1.250000 Total energy: -527.727101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.727101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.845313 (E_RNA) where: Base-Base interactions energy: -396.688 where: short stacking energy: -148.784 Base-Backbone interact. energy: -0.687 local terms energy: -130.470055 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -356.552463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.552463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.209770 (E_RNA) where: Base-Base interactions energy: -257.318 where: short stacking energy: -95.129 Base-Backbone interact. energy: -1.391 local terms energy: -110.500663 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 12.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -418.919170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.919170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.887016 (E_RNA) where: Base-Base interactions energy: -319.204 where: short stacking energy: -112.251 Base-Backbone interact. energy: 1.249 local terms energy: -108.932643 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -28.180 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -611.726205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.726205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.839546 (E_RNA) where: Base-Base interactions energy: -454.707 where: short stacking energy: -176.602 Base-Backbone interact. energy: -0.001 local terms energy: -157.132266 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -604.312825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.312825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.544652 (E_RNA) where: Base-Base interactions energy: -450.483 where: short stacking energy: -174.558 Base-Backbone interact. energy: -0.165 local terms energy: -153.896711 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.720 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: 196 Temperature: 1.000000 Total energy: -601.630849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.630849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.910572 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.007 local terms energy: -166.578939 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -50.533 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -553.490212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.490212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.779731 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -157.106 Base-Backbone interact. energy: 0.766 local terms energy: -139.350766 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -37.999 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: 196 Temperature: 1.100000 Total energy: -544.622142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.622142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.287787 (E_RNA) where: Base-Base interactions energy: -395.977 where: short stacking energy: -139.070 Base-Backbone interact. energy: 0.954 local terms energy: -150.264484 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -41.866 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: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -538.766936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.766936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.154182 (E_RNA) where: Base-Base interactions energy: -400.269 where: short stacking energy: -149.997 Base-Backbone interact. energy: -1.863 local terms energy: -137.022603 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -36.759 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: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -531.152263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.152263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.704952 (E_RNA) where: Base-Base interactions energy: -396.103 where: short stacking energy: -145.642 Base-Backbone interact. energy: 0.629 local terms energy: -136.231370 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -39.311 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: 196 Temperature: 1.250000 Total energy: -510.511078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.511078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.979099 (E_RNA) where: Base-Base interactions energy: -393.186 where: short stacking energy: -136.972 Base-Backbone interact. energy: -0.595 local terms energy: -117.198623 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -425.972186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.972186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.616934 (E_RNA) where: Base-Base interactions energy: -306.750 where: short stacking energy: -109.723 Base-Backbone interact. energy: 0.696 local terms energy: -125.562929 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -348.783217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.783217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.995291 (E_RNA) where: Base-Base interactions energy: -279.800 where: short stacking energy: -110.343 Base-Backbone interact. energy: 0.171 local terms energy: -86.366398 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -9.346 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 17.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -603.471081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.471081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.877418 (E_RNA) where: Base-Base interactions energy: -447.278 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.004 local terms energy: -156.595757 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -607.896412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.896412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.074440 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.005 local terms energy: -166.450819 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -598.265054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.265054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.336380 (E_RNA) where: Base-Base interactions energy: -441.596 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.044 local terms energy: -156.696475 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -565.165332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.165332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.408873 (E_RNA) where: Base-Base interactions energy: -419.651 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.447 local terms energy: -145.311323 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -547.212608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.212608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.509617 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -151.090 Base-Backbone interact. energy: 0.063 local terms energy: -140.737450 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -41.182 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: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -531.656380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.805627 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -151.852 Base-Backbone interact. energy: 1.322 local terms energy: -127.746612 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -40.737 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: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -531.134797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.134797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.203422 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -148.101 Base-Backbone interact. energy: 0.580 local terms energy: -139.968320 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -39.341 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -502.689068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.689068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.572972 (E_RNA) where: Base-Base interactions energy: -369.099 where: short stacking energy: -139.400 Base-Backbone interact. energy: 0.337 local terms energy: -138.810780 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -408.409261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.409261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.138876 (E_RNA) where: Base-Base interactions energy: -308.122 where: short stacking energy: -107.791 Base-Backbone interact. energy: -0.433 local terms energy: -104.942143 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -351.874468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.874468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.774893 (E_RNA) where: Base-Base interactions energy: -270.049 where: short stacking energy: -106.889 Base-Backbone interact. energy: -1.581 local terms energy: -99.145112 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 18.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -608.193329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.193329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.348164 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.001 local terms energy: -168.810316 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.934 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: 198 Temperature: 0.950000 Total energy: -602.179052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.179052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393001 (E_RNA) where: Base-Base interactions energy: -443.962 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.125 local terms energy: -158.305963 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -595.702049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.702049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.781985 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.169 local terms energy: -153.885511 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -549.283049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.283049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.736088 (E_RNA) where: Base-Base interactions energy: -409.085 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.020 local terms energy: -140.631342 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -40.135 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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -546.721178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.721178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.144249 (E_RNA) where: Base-Base interactions energy: -399.794 where: short stacking energy: -140.738 Base-Backbone interact. energy: 0.624 local terms energy: -147.973947 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -39.849 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: 198 Temperature: 1.150000 Total energy: -553.671995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.671995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.615209 (E_RNA) where: Base-Base interactions energy: -414.214 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.627 local terms energy: -139.774658 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -528.056622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.056622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.263980 (E_RNA) where: Base-Base interactions energy: -396.897 where: short stacking energy: -144.731 Base-Backbone interact. energy: -0.886 local terms energy: -133.480735 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 3.207 (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: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -518.501588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.501588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.566364 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -140.594 Base-Backbone interact. energy: -1.223 local terms energy: -140.750529 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -414.474241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.474241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.735484 (E_RNA) where: Base-Base interactions energy: -322.196 where: short stacking energy: -118.364 Base-Backbone interact. energy: 0.438 local terms energy: -103.135753 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 10.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -357.728656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.728656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.638724 (E_RNA) where: Base-Base interactions energy: -265.697 where: short stacking energy: -98.113 Base-Backbone interact. energy: -0.841 local terms energy: -109.101001 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 17.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -611.178303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.178303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.428396 (E_RNA) where: Base-Base interactions energy: -450.481 where: short stacking energy: -175.206 Base-Backbone interact. energy: -0.041 local terms energy: -160.905971 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -51.855 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: 199 Temperature: 0.950000 Total energy: -606.444794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.444794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.638453 (E_RNA) where: Base-Base interactions energy: -447.304 where: short stacking energy: -174.113 Base-Backbone interact. energy: -0.002 local terms energy: -159.332468 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -595.839833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.839833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.357801 (E_RNA) where: Base-Base interactions energy: -433.668 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.001 local terms energy: -162.688985 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -51.359 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: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -561.272595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.272595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.533682 (E_RNA) where: Base-Base interactions energy: -419.689 where: short stacking energy: -159.211 Base-Backbone interact. energy: 0.710 local terms energy: -142.554486 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -43.739 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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -567.576697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.576697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.743805 (E_RNA) where: Base-Base interactions energy: -415.406 where: short stacking energy: -153.157 Base-Backbone interact. energy: 0.323 local terms energy: -152.661308 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -41.269 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -545.778609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.778609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.639880 (E_RNA) where: Base-Base interactions energy: -396.421 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.379 local terms energy: -149.840494 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -532.651819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.651819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.725024 (E_RNA) where: Base-Base interactions energy: -405.025 where: short stacking energy: -151.027 Base-Backbone interact. energy: -0.817 local terms energy: -127.883269 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -510.462741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.462741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.048874 (E_RNA) where: Base-Base interactions energy: -377.560 where: short stacking energy: -140.977 Base-Backbone interact. energy: 0.259 local terms energy: -135.748362 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -427.134566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.134566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.009694 (E_RNA) where: Base-Base interactions energy: -323.396 where: short stacking energy: -115.478 Base-Backbone interact. energy: 1.035 local terms energy: -111.648585 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -384.634161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.634161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.883144 (E_RNA) where: Base-Base interactions energy: -287.122 where: short stacking energy: -109.349 Base-Backbone interact. energy: 0.010 local terms energy: -114.771745 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 17.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -610.408171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.408171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.566778 (E_RNA) where: Base-Base interactions energy: -448.535 where: short stacking energy: -175.540 Base-Backbone interact. energy: -0.001 local terms energy: -162.031438 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -601.289898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.289898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611890 (E_RNA) where: Base-Base interactions energy: -450.470 where: short stacking energy: -180.851 Base-Backbone interact. energy: -0.002 local terms energy: -151.139111 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.248 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: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -590.336257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.336257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.790607 (E_RNA) where: Base-Base interactions energy: -435.686 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.293 local terms energy: -154.811173 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -557.667561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.667561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.816877 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.956 local terms energy: -145.932667 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -39.481 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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -549.835319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.835319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.104438 (E_RNA) where: Base-Base interactions energy: -395.291 where: short stacking energy: -142.360 Base-Backbone interact. energy: -1.634 local terms energy: -154.178978 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -549.964853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.964853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.373153 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -158.765 Base-Backbone interact. energy: 1.236 local terms energy: -131.088329 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -41.409 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: 200 Temperature: 1.200000 Total energy: -539.234554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.234554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.338343 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -146.386 Base-Backbone interact. energy: 0.212 local terms energy: -139.980897 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -43.490 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: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -525.840205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.840205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.611068 (E_RNA) where: Base-Base interactions energy: -382.568 where: short stacking energy: -144.098 Base-Backbone interact. energy: 0.589 local terms energy: -144.631476 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -38.226 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: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -431.271560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.271560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.407303 (E_RNA) where: Base-Base interactions energy: -324.994 where: short stacking energy: -120.618 Base-Backbone interact. energy: -0.566 local terms energy: -111.847268 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -360.505350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.505350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.664915 (E_RNA) where: Base-Base interactions energy: -273.648 where: short stacking energy: -103.504 Base-Backbone interact. energy: -0.601 local terms energy: -102.416063 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -1.392 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 16.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -608.411062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.589759 (E_RNA) where: Base-Base interactions energy: -445.982 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.001 local terms energy: -162.607230 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -48.015 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -605.811836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.811836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133997 (E_RNA) where: Base-Base interactions energy: -449.845 where: short stacking energy: -181.205 Base-Backbone interact. energy: -0.001 local terms energy: -156.287848 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -47.168 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: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -594.626789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.626789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.274132 (E_RNA) where: Base-Base interactions energy: -438.034 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.000 local terms energy: -157.239692 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -47.796 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: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -553.338693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.338693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555200 (E_RNA) where: Base-Base interactions energy: -417.836 where: short stacking energy: -152.048 Base-Backbone interact. energy: 0.100 local terms energy: -137.819232 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 2.217 (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: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -559.408564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.408564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.574970 (E_RNA) where: Base-Base interactions energy: -419.776 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.758 local terms energy: -139.041438 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -538.532097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.532097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.183711 (E_RNA) where: Base-Base interactions energy: -404.351 where: short stacking energy: -150.943 Base-Backbone interact. energy: 1.047 local terms energy: -135.879685 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -529.993341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.993341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.648781 (E_RNA) where: Base-Base interactions energy: -398.256 where: short stacking energy: -144.379 Base-Backbone interact. energy: 2.164 local terms energy: -134.556250 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -38.435 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: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -533.641730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.641730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.056384 (E_RNA) where: Base-Base interactions energy: -405.391 where: short stacking energy: -152.563 Base-Backbone interact. energy: 1.540 local terms energy: -130.205605 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -42.415 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: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -431.449246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.449246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.823174 (E_RNA) where: Base-Base interactions energy: -334.256 where: short stacking energy: -112.524 Base-Backbone interact. energy: 3.994 local terms energy: -106.964031 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -348.598364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.598364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.329060 (E_RNA) where: Base-Base interactions energy: -262.910 where: short stacking energy: -95.643 Base-Backbone interact. energy: 2.232 local terms energy: -101.651704 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 13.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -604.577034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.779414 (E_RNA) where: Base-Base interactions energy: -451.021 where: short stacking energy: -173.819 Base-Backbone interact. energy: -0.001 local terms energy: -153.757436 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.899 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: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -602.657808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.657808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.074939 (E_RNA) where: Base-Base interactions energy: -443.868 where: short stacking energy: -175.152 Base-Backbone interact. energy: -0.000 local terms energy: -159.206490 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -596.079609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.079609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.242949 (E_RNA) where: Base-Base interactions energy: -443.337 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.001 local terms energy: -152.905546 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -560.242402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.041304 (E_RNA) where: Base-Base interactions energy: -412.770 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.608 local terms energy: -147.662976 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -538.612853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.612853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.898384 (E_RNA) where: Base-Base interactions energy: -397.415 where: short stacking energy: -147.650 Base-Backbone interact. energy: -1.134 local terms energy: -141.349066 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -531.428915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.428915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.703765 (E_RNA) where: Base-Base interactions energy: -394.871 where: short stacking energy: -151.279 Base-Backbone interact. energy: 0.206 local terms energy: -137.039720 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -529.547703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.547703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.768626 (E_RNA) where: Base-Base interactions energy: -388.455 where: short stacking energy: -145.030 Base-Backbone interact. energy: 0.854 local terms energy: -143.167826 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 1.221 (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: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -512.873794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.873794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.767491 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -143.002 Base-Backbone interact. energy: 6.065 local terms energy: -141.130562 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 7.894 (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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -434.877287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.877287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.329371 (E_RNA) where: Base-Base interactions energy: -338.573 where: short stacking energy: -117.131 Base-Backbone interact. energy: 2.506 local terms energy: -104.250400 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -338.756774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.756774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.038643 (E_RNA) where: Base-Base interactions energy: -250.539 where: short stacking energy: -93.678 Base-Backbone interact. energy: -1.476 local terms energy: -106.024242 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 19.282 (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: 203 Temperature: 0.900000 Total energy: -612.426718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.426718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.476972 (E_RNA) where: Base-Base interactions energy: -451.301 where: short stacking energy: -175.143 Base-Backbone interact. energy: -0.041 local terms energy: -161.134881 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -600.311288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.311288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.478633 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.000 local terms energy: -162.667592 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -51.467 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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -581.725565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.725565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.847274 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.001 local terms energy: -156.526232 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -549.978142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.978142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.694184 (E_RNA) where: Base-Base interactions energy: -393.600 where: short stacking energy: -146.423 Base-Backbone interact. energy: 0.985 local terms energy: -158.079083 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -547.287328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.287328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.117542 (E_RNA) where: Base-Base interactions energy: -390.262 where: short stacking energy: -145.041 Base-Backbone interact. energy: 0.303 local terms energy: -158.158428 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.830 (S_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: 203 Temperature: 1.150000 Total energy: -537.441139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.441139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.743378 (E_RNA) where: Base-Base interactions energy: -393.190 where: short stacking energy: -141.142 Base-Backbone interact. energy: -0.888 local terms energy: -143.666133 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -42.205 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: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -532.885881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.885881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237572 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -156.759 Base-Backbone interact. energy: 1.432 local terms energy: -120.904339 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -526.938624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.938624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.535250 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -145.817 Base-Backbone interact. energy: 5.418 local terms energy: -142.525136 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -437.936146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.936146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.880108 (E_RNA) where: Base-Base interactions energy: -326.257 where: short stacking energy: -111.362 Base-Backbone interact. energy: 5.440 local terms energy: -119.063418 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -26.062 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: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -383.316223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.316223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.791076 (E_RNA) where: Base-Base interactions energy: -286.787 where: short stacking energy: -94.591 Base-Backbone interact. energy: -1.628 local terms energy: -102.375707 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 7.475 (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: 204 Temperature: 0.900000 Total energy: -615.776379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.776379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.178282 (E_RNA) where: Base-Base interactions energy: -447.645 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.000 local terms energy: -168.532825 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -598.052577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.052577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.198284 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.010 local terms energy: -159.590021 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -584.517825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.517825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.713622 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.413 local terms energy: -147.178040 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -46.274 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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -558.422125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.903962 (E_RNA) where: Base-Base interactions energy: -408.878 where: short stacking energy: -153.789 Base-Backbone interact. energy: -1.305 local terms energy: -148.721218 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -545.243779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.243779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.348392 (E_RNA) where: Base-Base interactions energy: -415.740 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.837 local terms energy: -128.771978 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -551.834036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.834036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.160013 (E_RNA) where: Base-Base interactions energy: -409.962 where: short stacking energy: -150.760 Base-Backbone interact. energy: 1.599 local terms energy: -143.797461 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -532.787727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.787727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.554559 (E_RNA) where: Base-Base interactions energy: -389.500 where: short stacking energy: -141.110 Base-Backbone interact. energy: 1.992 local terms energy: -146.046330 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -530.956992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.956992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.507631 (E_RNA) where: Base-Base interactions energy: -404.527 where: short stacking energy: -151.262 Base-Backbone interact. energy: 2.280 local terms energy: -129.261110 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -42.410 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: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -385.676001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.676001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.007171 (E_RNA) where: Base-Base interactions energy: -294.545 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.416 local terms energy: -99.045807 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 8.331 (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: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -416.511673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.511673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.820872 (E_RNA) where: Base-Base interactions energy: -298.303 where: short stacking energy: -115.197 Base-Backbone interact. energy: -1.300 local terms energy: -125.218554 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 8.309 (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: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -614.932320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.932320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.136394 (E_RNA) where: Base-Base interactions energy: -448.495 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.002 local terms energy: -166.639692 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -604.788859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.788859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.119856 (E_RNA) where: Base-Base interactions energy: -438.002 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.575 local terms energy: -166.543549 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -588.092110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.092110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.305264 (E_RNA) where: Base-Base interactions energy: -444.708 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.001 local terms energy: -143.748795 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -565.532800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.532800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.221171 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -153.782 Base-Backbone interact. energy: 0.578 local terms energy: -150.156855 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -546.272016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.272016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.812679 (E_RNA) where: Base-Base interactions energy: -406.402 where: short stacking energy: -145.595 Base-Backbone interact. energy: 1.115 local terms energy: -141.525345 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -538.301612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.301612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.359493 (E_RNA) where: Base-Base interactions energy: -409.706 where: short stacking energy: -148.405 Base-Backbone interact. energy: 1.069 local terms energy: -129.722661 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -41.907 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: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -529.246606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.246606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.845794 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -146.296 Base-Backbone interact. energy: 0.194 local terms energy: -129.779009 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -512.956639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.956639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.393252 (E_RNA) where: Base-Base interactions energy: -385.447 where: short stacking energy: -143.313 Base-Backbone interact. energy: 5.111 local terms energy: -133.057800 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -37.221 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: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -381.644730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.644730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.381881 (E_RNA) where: Base-Base interactions energy: -286.338 where: short stacking energy: -105.442 Base-Backbone interact. energy: -0.541 local terms energy: -107.502940 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 12.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -399.215089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.215089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.547148 (E_RNA) where: Base-Base interactions energy: -296.036 where: short stacking energy: -96.725 Base-Backbone interact. energy: 4.662 local terms energy: -111.172739 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 3.332 (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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -612.344144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.344144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.756901 (E_RNA) where: Base-Base interactions energy: -447.958 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.041 local terms energy: -164.757573 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -52.830 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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -604.470181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.470181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.958486 (E_RNA) where: Base-Base interactions energy: -446.572 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.002 local terms energy: -158.383981 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -48.743 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: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -591.466463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.466463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.561027 (E_RNA) where: Base-Base interactions energy: -438.924 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.158 local terms energy: -152.479443 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -49.724 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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -566.359983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.359983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.047974 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -157.288 Base-Backbone interact. energy: 2.061 local terms energy: -155.023909 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -539.168975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.168975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.933149 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.478 local terms energy: -130.958517 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -40.807 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: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -536.141806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.141806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.332386 (E_RNA) where: Base-Base interactions energy: -384.893 where: short stacking energy: -141.436 Base-Backbone interact. energy: 0.827 local terms energy: -152.266573 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -528.970736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.970736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.441564 (E_RNA) where: Base-Base interactions energy: -399.737 where: short stacking energy: -150.735 Base-Backbone interact. energy: 0.555 local terms energy: -130.259930 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -512.119720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.119720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.672660 (E_RNA) where: Base-Base interactions energy: -380.219 where: short stacking energy: -138.283 Base-Backbone interact. energy: 0.493 local terms energy: -135.946727 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 3.553 (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: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -423.421941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.421941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.266471 (E_RNA) where: Base-Base interactions energy: -322.339 where: short stacking energy: -112.824 Base-Backbone interact. energy: -0.496 local terms energy: -107.309074 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -343.650949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.650949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.391197 (E_RNA) where: Base-Base interactions energy: -246.688 where: short stacking energy: -89.950 Base-Backbone interact. energy: -1.261 local terms energy: -106.442427 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 10.740 (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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -613.740265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.740265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.004460 (E_RNA) where: Base-Base interactions energy: -447.915 where: short stacking energy: -177.091 Base-Backbone interact. energy: -0.041 local terms energy: -166.048443 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -597.544350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.544350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.806631 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.000 local terms energy: -159.824120 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -594.747823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.747823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.929687 (E_RNA) where: Base-Base interactions energy: -442.112 where: short stacking energy: -174.947 Base-Backbone interact. energy: -0.043 local terms energy: -152.774852 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -50.201 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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -551.006581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.006581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.182362 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -152.609 Base-Backbone interact. energy: 4.017 local terms energy: -138.244240 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -547.940198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.940198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.605326 (E_RNA) where: Base-Base interactions energy: -412.692 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.881 local terms energy: -135.032927 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -37.572 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: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -539.748246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.748246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.158093 (E_RNA) where: Base-Base interactions energy: -395.236 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.767 local terms energy: -144.155633 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -508.948540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.948540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.011890 (E_RNA) where: Base-Base interactions energy: -389.880 where: short stacking energy: -140.162 Base-Backbone interact. energy: 0.590 local terms energy: -120.721770 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 1.063 (S_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: 207 Temperature: 1.250000 Total energy: -507.485690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.485690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.866961 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -139.962 Base-Backbone interact. energy: -0.262 local terms energy: -125.959294 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 2.381 (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: 207 Temperature: 1.300000 Total energy: -421.884750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.884750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.509774 (E_RNA) where: Base-Base interactions energy: -308.430 where: short stacking energy: -104.335 Base-Backbone interact. energy: 3.025 local terms energy: -120.688557 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -354.123819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.123819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.986386 (E_RNA) where: Base-Base interactions energy: -269.600 where: short stacking energy: -100.527 Base-Backbone interact. energy: 0.464 local terms energy: -94.849902 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 9.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -613.346157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.346157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.792767 (E_RNA) where: Base-Base interactions energy: -445.620 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.000 local terms energy: -168.172129 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -49.884 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: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -594.755863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.755863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.998022 (E_RNA) where: Base-Base interactions energy: -439.768 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.001 local terms energy: -155.810129 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -558.540632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.540632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.509392 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -158.271 Base-Backbone interact. energy: 4.245 local terms energy: -136.429059 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -39.911 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: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -594.000037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.000037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776054 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -174.989 Base-Backbone interact. energy: -0.002 local terms energy: -151.113292 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -47.451 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: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -545.602030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.602030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.746466 (E_RNA) where: Base-Base interactions energy: -404.068 where: short stacking energy: -154.204 Base-Backbone interact. energy: 0.399 local terms energy: -143.076914 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -40.130 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: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -538.145319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.145319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.444426 (E_RNA) where: Base-Base interactions energy: -395.459 where: short stacking energy: -147.572 Base-Backbone interact. energy: 0.421 local terms energy: -143.405883 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -520.673256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.673256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.372107 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -141.691 Base-Backbone interact. energy: 0.654 local terms energy: -138.018139 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -38.907 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: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -514.370055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.370055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.807111 (E_RNA) where: Base-Base interactions energy: -390.762 where: short stacking energy: -147.869 Base-Backbone interact. energy: -0.043 local terms energy: -125.002355 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -372.795908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.795908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.552088 (E_RNA) where: Base-Base interactions energy: -290.496 where: short stacking energy: -112.209 Base-Backbone interact. energy: -0.669 local terms energy: -92.386891 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -2.025 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 10.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -430.857014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.857014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.250909 (E_RNA) where: Base-Base interactions energy: -324.492 where: short stacking energy: -115.689 Base-Backbone interact. energy: -0.435 local terms energy: -112.323142 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.730259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.730259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.449128 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.001 local terms energy: -166.611695 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -47.093 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: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -600.758147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.959647 (E_RNA) where: Base-Base interactions energy: -437.838 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.041 local terms energy: -163.080244 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -51.370 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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -566.539288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.539288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.692592 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -156.010 Base-Backbone interact. energy: 1.961 local terms energy: -148.499630 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -592.670845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.670845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.779305 (E_RNA) where: Base-Base interactions energy: -439.929 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.281 local terms energy: -152.569001 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -49.972 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: 209 Temperature: 1.100000 Total energy: -534.675443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.675443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.703030 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.117 local terms energy: -129.753062 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -524.145406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.145406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.738275 (E_RNA) where: Base-Base interactions energy: -386.044 where: short stacking energy: -146.660 Base-Backbone interact. energy: -1.780 local terms energy: -138.913739 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -535.940529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.940529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.353809 (E_RNA) where: Base-Base interactions energy: -398.728 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.534 local terms energy: -137.092114 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -510.807243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.807243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.856624 (E_RNA) where: Base-Base interactions energy: -398.831 where: short stacking energy: -149.688 Base-Backbone interact. energy: -1.875 local terms energy: -116.150183 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -379.568671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.568671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.538321 (E_RNA) where: Base-Base interactions energy: -275.735 where: short stacking energy: -103.774 Base-Backbone interact. energy: 1.069 local terms energy: -114.872395 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -424.641742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.641742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.654893 (E_RNA) where: Base-Base interactions energy: -331.194 where: short stacking energy: -119.358 Base-Backbone interact. energy: 1.295 local terms energy: -100.755928 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 6.013 (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: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -619.451924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.451924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.870539 (E_RNA) where: Base-Base interactions energy: -452.705 where: short stacking energy: -177.005 Base-Backbone interact. energy: -0.279 local terms energy: -166.886156 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.927 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -604.444618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.444618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.758139 (E_RNA) where: Base-Base interactions energy: -441.208 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.003 local terms energy: -163.547660 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -602.802665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.802665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.020762 (E_RNA) where: Base-Base interactions energy: -444.305 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.001 local terms energy: -158.714370 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.499 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: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -551.907750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.907750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.775313 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.988 local terms energy: -140.780241 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -531.920242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.920242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.944411 (E_RNA) where: Base-Base interactions energy: -389.144 where: short stacking energy: -147.597 Base-Backbone interact. energy: 0.321 local terms energy: -144.121214 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -37.602 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: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -536.632041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.632041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.632605 (E_RNA) where: Base-Base interactions energy: -390.243 where: short stacking energy: -143.028 Base-Backbone interact. energy: 1.163 local terms energy: -148.552575 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -41.248 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -527.576715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.576715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.059553 (E_RNA) where: Base-Base interactions energy: -390.545 where: short stacking energy: -142.855 Base-Backbone interact. energy: -1.423 local terms energy: -137.092236 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 1.483 (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: 210 Temperature: 1.250000 Total energy: -524.573747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.573747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.595012 (E_RNA) where: Base-Base interactions energy: -393.775 where: short stacking energy: -145.666 Base-Backbone interact. energy: 1.570 local terms energy: -133.389833 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -41.358 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: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -405.097170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.097170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.289438 (E_RNA) where: Base-Base interactions energy: -300.087 where: short stacking energy: -107.774 Base-Backbone interact. energy: 1.216 local terms energy: -113.417786 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -346.674388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.674388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.886573 (E_RNA) where: Base-Base interactions energy: -279.362 where: short stacking energy: -94.565 Base-Backbone interact. energy: -0.907 local terms energy: -78.616845 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 12.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -611.376854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.376854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.816081 (E_RNA) where: Base-Base interactions energy: -449.442 where: short stacking energy: -173.991 Base-Backbone interact. energy: -0.002 local terms energy: -162.371109 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -603.824054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.824054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319297 (E_RNA) where: Base-Base interactions energy: -441.156 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.577 local terms energy: -162.586523 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -598.602014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.602014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.860959 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.042 local terms energy: -162.773772 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -47.908 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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -555.490185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.490185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.309608 (E_RNA) where: Base-Base interactions energy: -408.313 where: short stacking energy: -153.444 Base-Backbone interact. energy: 1.359 local terms energy: -149.356202 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -537.749247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.749247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.069876 (E_RNA) where: Base-Base interactions energy: -396.036 where: short stacking energy: -150.438 Base-Backbone interact. energy: -1.321 local terms energy: -141.712580 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 1.321 (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: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -526.519277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.519277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.581970 (E_RNA) where: Base-Base interactions energy: -396.835 where: short stacking energy: -148.306 Base-Backbone interact. energy: -1.449 local terms energy: -131.298312 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 3.063 (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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -517.835747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.835747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.580479 (E_RNA) where: Base-Base interactions energy: -373.194 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.058 local terms energy: -145.328392 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -38.611 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: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -515.471003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.471003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.279666 (E_RNA) where: Base-Base interactions energy: -391.233 where: short stacking energy: -145.504 Base-Backbone interact. energy: 0.058 local terms energy: -125.104499 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -385.660589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.660589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.194232 (E_RNA) where: Base-Base interactions energy: -290.012 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.027 local terms energy: -110.155061 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 14.534 (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: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -367.151168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.151168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.421566 (E_RNA) where: Base-Base interactions energy: -293.771 where: short stacking energy: -90.974 Base-Backbone interact. energy: -0.081 local terms energy: -80.569606 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -19.734 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: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -605.371687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.371687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.757086 (E_RNA) where: Base-Base interactions energy: -451.415 where: short stacking energy: -176.528 Base-Backbone interact. energy: -0.243 local terms energy: -156.810149 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -604.724300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.724300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.842364 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.000 local terms energy: -163.936188 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -604.703443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.703443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.069575 (E_RNA) where: Base-Base interactions energy: -444.045 where: short stacking energy: -175.324 Base-Backbone interact. energy: -1.385 local terms energy: -159.639624 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.183 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: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -554.415448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.415448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.626909 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -155.433 Base-Backbone interact. energy: 2.458 local terms energy: -132.147509 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -559.516260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.516260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.913160 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -159.508 Base-Backbone interact. energy: 0.380 local terms energy: -146.665402 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -537.744848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.744848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.851256 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.518 local terms energy: -137.648253 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -504.003138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.003138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.983670 (E_RNA) where: Base-Base interactions energy: -377.598 where: short stacking energy: -124.281 Base-Backbone interact. energy: -1.184 local terms energy: -126.200984 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -497.197803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.197803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.850179 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -141.089 Base-Backbone interact. energy: -0.601 local terms energy: -119.346145 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -386.087397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.087397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.448415 (E_RNA) where: Base-Base interactions energy: -299.894 where: short stacking energy: -107.967 Base-Backbone interact. energy: -1.078 local terms energy: -104.476770 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 19.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -366.001095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.001095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.892863 (E_RNA) where: Base-Base interactions energy: -266.798 where: short stacking energy: -94.881 Base-Backbone interact. energy: -0.526 local terms energy: -113.568943 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 14.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -613.806681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.806681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.909262 (E_RNA) where: Base-Base interactions energy: -448.019 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.007 local terms energy: -165.893805 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.103 (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: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -616.825545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.825545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.538429 (E_RNA) where: Base-Base interactions energy: -449.169 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.001 local terms energy: -168.368381 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -50.744 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: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -597.242440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.242440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.665003 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -172.451 Base-Backbone interact. energy: -0.001 local terms energy: -158.524675 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -50.569 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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -557.513721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.513721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.422063 (E_RNA) where: Base-Base interactions energy: -406.997 where: short stacking energy: -158.050 Base-Backbone interact. energy: -1.528 local terms energy: -149.896905 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -542.867738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.867738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.197573 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -153.973 Base-Backbone interact. energy: 0.784 local terms energy: -140.364097 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -538.419653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.419653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.050905 (E_RNA) where: Base-Base interactions energy: -393.030 where: short stacking energy: -144.761 Base-Backbone interact. energy: -0.158 local terms energy: -145.862640 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -37.977 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: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -520.371411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.371411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.435645 (E_RNA) where: Base-Base interactions energy: -391.085 where: short stacking energy: -144.057 Base-Backbone interact. energy: -0.235 local terms energy: -135.116183 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 6.064 (S_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: 213 Temperature: 1.250000 Total energy: -507.485315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.485315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.808650 (E_RNA) where: Base-Base interactions energy: -375.956 where: short stacking energy: -142.853 Base-Backbone interact. energy: -1.524 local terms energy: -132.328036 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -377.748399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.748399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.149839 (E_RNA) where: Base-Base interactions energy: -288.220 where: short stacking energy: -97.477 Base-Backbone interact. energy: -0.212 local terms energy: -98.717783 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -376.666457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.666457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.169599 (E_RNA) where: Base-Base interactions energy: -288.232 where: short stacking energy: -111.779 Base-Backbone interact. energy: -1.453 local terms energy: -100.870016 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: 13.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -614.253536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.253536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.477856 (E_RNA) where: Base-Base interactions energy: -445.083 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.000 local terms energy: -169.394230 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -596.973689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.973689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.642262 (E_RNA) where: Base-Base interactions energy: -445.174 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.016 local terms energy: -152.452169 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -594.999116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.999116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.331102 (E_RNA) where: Base-Base interactions energy: -433.819 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.615 local terms energy: -160.896521 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.363 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -552.237966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.237966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.813833 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.521 local terms energy: -143.960900 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -39.173 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: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -556.517665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.517665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.809663 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -151.486 Base-Backbone interact. energy: 0.083 local terms energy: -146.655424 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -41.845 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -534.283333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.283333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.280315 (E_RNA) where: Base-Base interactions energy: -405.831 where: short stacking energy: -146.326 Base-Backbone interact. energy: -0.132 local terms energy: -130.317757 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -521.568652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.568652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.564368 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -141.966 Base-Backbone interact. energy: 2.861 local terms energy: -136.826985 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -513.397857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.397857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.436724 (E_RNA) where: Base-Base interactions energy: -373.342 where: short stacking energy: -131.261 Base-Backbone interact. energy: -1.020 local terms energy: -142.074527 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -406.218224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.218224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.246533 (E_RNA) where: Base-Base interactions energy: -294.252 where: short stacking energy: -103.509 Base-Backbone interact. energy: 0.202 local terms energy: -122.196746 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 10.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -364.441190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.441190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.681927 (E_RNA) where: Base-Base interactions energy: -260.978 where: short stacking energy: -94.603 Base-Backbone interact. energy: -1.444 local terms energy: -119.260011 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 17.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -611.499594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.499594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.781368 (E_RNA) where: Base-Base interactions energy: -450.423 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.043 local terms energy: -161.315481 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -599.179134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.179134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.887180 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -174.195 Base-Backbone interact. energy: -0.001 local terms energy: -159.574164 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -593.602868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.602868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.272661 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.000 local terms energy: -158.848738 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -48.899 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: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -547.679215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.679215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.219309 (E_RNA) where: Base-Base interactions energy: -412.201 where: short stacking energy: -153.846 Base-Backbone interact. energy: 2.937 local terms energy: -138.955108 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -38.854 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: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -547.031728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.031728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.515595 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.566 local terms energy: -138.605478 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -535.318102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.318102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.713619 (E_RNA) where: Base-Base interactions energy: -396.138 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.420 local terms energy: -139.155937 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -517.564600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.564600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.144891 (E_RNA) where: Base-Base interactions energy: -383.803 where: short stacking energy: -141.709 Base-Backbone interact. energy: -0.538 local terms energy: -136.803994 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 3.580 (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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -503.838025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.838025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.262124 (E_RNA) where: Base-Base interactions energy: -380.979 where: short stacking energy: -139.266 Base-Backbone interact. energy: 1.215 local terms energy: -128.498491 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -407.392977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.392977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.881416 (E_RNA) where: Base-Base interactions energy: -309.585 where: short stacking energy: -112.797 Base-Backbone interact. energy: 3.652 local terms energy: -111.947998 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 10.488 (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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -358.520930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.520930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.600437 (E_RNA) where: Base-Base interactions energy: -266.868 where: short stacking energy: -87.953 Base-Backbone interact. energy: 0.257 local terms energy: -102.989731 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 11.080 (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: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -610.179234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.179234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.915812 (E_RNA) where: Base-Base interactions energy: -444.961 where: short stacking energy: -177.921 Base-Backbone interact. energy: -0.214 local terms energy: -166.492609 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -600.672852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.672852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902383 (E_RNA) where: Base-Base interactions energy: -449.837 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.042 local terms energy: -151.023271 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -598.800627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.800627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.108592 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.001 local terms energy: -164.969794 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.745 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: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -551.766925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.766925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.000809 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -157.209 Base-Backbone interact. energy: 1.344 local terms energy: -138.666596 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -544.001426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.001426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.551886 (E_RNA) where: Base-Base interactions energy: -407.318 where: short stacking energy: -146.965 Base-Backbone interact. energy: 2.230 local terms energy: -139.463653 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -536.896173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.896173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.376845 (E_RNA) where: Base-Base interactions energy: -386.693 where: short stacking energy: -143.774 Base-Backbone interact. energy: -1.068 local terms energy: -149.615976 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -39.901 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: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -497.627673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.627673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.194470 (E_RNA) where: Base-Base interactions energy: -370.886 where: short stacking energy: -132.346 Base-Backbone interact. energy: -0.715 local terms energy: -129.593943 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -37.580 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: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -505.012870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.012870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.599603 (E_RNA) where: Base-Base interactions energy: -382.100 where: short stacking energy: -136.799 Base-Backbone interact. energy: 1.539 local terms energy: -127.038273 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -396.925271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.925271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.785912 (E_RNA) where: Base-Base interactions energy: -310.992 where: short stacking energy: -106.545 Base-Backbone interact. energy: -1.029 local terms energy: -99.764661 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 14.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -366.945984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.945984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.557202 (E_RNA) where: Base-Base interactions energy: -263.506 where: short stacking energy: -102.730 Base-Backbone interact. energy: 0.490 local terms energy: -117.542001 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 13.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -618.035490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.035490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.264082 (E_RNA) where: Base-Base interactions energy: -454.269 where: short stacking energy: -182.373 Base-Backbone interact. energy: -0.004 local terms energy: -163.990404 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -610.765192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.765192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.822869 (E_RNA) where: Base-Base interactions energy: -456.716 where: short stacking energy: -176.215 Base-Backbone interact. energy: -0.001 local terms energy: -154.106771 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.818 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: 217 Temperature: 1.000000 Total energy: -595.140226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.140226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.809954 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.019 local terms energy: -158.255642 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.755 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: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -553.212515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.212515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.705090 (E_RNA) where: Base-Base interactions energy: -408.495 where: short stacking energy: -145.983 Base-Backbone interact. energy: -1.417 local terms energy: -146.793404 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 3.493 (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: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -548.871551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.871551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.960396 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -154.535 Base-Backbone interact. energy: 0.503 local terms energy: -145.042242 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -40.729 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: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -537.077969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.077969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.538691 (E_RNA) where: Base-Base interactions energy: -392.415 where: short stacking energy: -141.634 Base-Backbone interact. energy: 0.037 local terms energy: -147.160629 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 2.461 (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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -517.532956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.532956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.515116 (E_RNA) where: Base-Base interactions energy: -389.642 where: short stacking energy: -148.226 Base-Backbone interact. energy: 1.172 local terms energy: -130.045058 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -517.215003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.215003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454221 (E_RNA) where: Base-Base interactions energy: -379.923 where: short stacking energy: -142.388 Base-Backbone interact. energy: 1.221 local terms energy: -138.752933 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -39.199 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -392.832662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.832662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.079734 (E_RNA) where: Base-Base interactions energy: -289.566 where: short stacking energy: -108.134 Base-Backbone interact. energy: -1.156 local terms energy: -115.357523 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 13.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -360.635588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.635588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.512778 (E_RNA) where: Base-Base interactions energy: -254.767 where: short stacking energy: -100.626 Base-Backbone interact. energy: 1.211 local terms energy: -122.956788 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 15.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -611.116155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.116155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.310533 (E_RNA) where: Base-Base interactions energy: -445.518 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.000 local terms energy: -165.943508 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.194 (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: 218 Temperature: 0.950000 Total energy: -603.188966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.188966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.453867 (E_RNA) where: Base-Base interactions energy: -444.641 where: short stacking energy: -174.541 Base-Backbone interact. energy: -0.578 local terms energy: -158.234865 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -605.591017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.591017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.914281 (E_RNA) where: Base-Base interactions energy: -441.674 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.163 local terms energy: -164.076562 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -550.499924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.499924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.631418 (E_RNA) where: Base-Base interactions energy: -415.978 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.476 local terms energy: -141.176910 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 7.131 (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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -541.517772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.517772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.931153 (E_RNA) where: Base-Base interactions energy: -394.822 where: short stacking energy: -143.785 Base-Backbone interact. energy: 1.690 local terms energy: -148.799427 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -39.871 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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -539.422202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.422202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.765793 (E_RNA) where: Base-Base interactions energy: -407.382 where: short stacking energy: -148.935 Base-Backbone interact. energy: 0.505 local terms energy: -132.889488 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -524.806210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.806210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.541366 (E_RNA) where: Base-Base interactions energy: -392.390 where: short stacking energy: -146.026 Base-Backbone interact. energy: 4.182 local terms energy: -137.333970 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -41.158 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: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -518.146335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.146335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.248594 (E_RNA) where: Base-Base interactions energy: -388.065 where: short stacking energy: -148.085 Base-Backbone interact. energy: 1.845 local terms energy: -133.028384 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -36.310 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: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -399.808027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.808027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.515834 (E_RNA) where: Base-Base interactions energy: -297.237 where: short stacking energy: -104.408 Base-Backbone interact. energy: -0.614 local terms energy: -116.664134 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 14.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -372.716724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.716724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.001385 (E_RNA) where: Base-Base interactions energy: -288.108 where: short stacking energy: -118.467 Base-Backbone interact. energy: 0.776 local terms energy: -102.668752 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 17.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -611.101380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.101380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.755467 (E_RNA) where: Base-Base interactions energy: -446.247 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.001 local terms energy: -165.507999 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -50.379 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: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -603.564957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.564957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.134864 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.000 local terms energy: -166.924573 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.071 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: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -589.336009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.439846 (E_RNA) where: Base-Base interactions energy: -437.167 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.000 local terms energy: -152.272971 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -47.080 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: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -558.957596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.957596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.857876 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -157.820 Base-Backbone interact. energy: 3.245 local terms energy: -146.466495 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -539.172210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.172210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.606729 (E_RNA) where: Base-Base interactions energy: -400.598 where: short stacking energy: -144.083 Base-Backbone interact. energy: 1.320 local terms energy: -140.328242 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -38.628 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: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -527.815108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.815108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.479634 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.365 local terms energy: -139.645600 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -528.473292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.473292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.454334 (E_RNA) where: Base-Base interactions energy: -392.715 where: short stacking energy: -147.309 Base-Backbone interact. energy: -0.270 local terms energy: -136.469377 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -527.161142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.161142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.589967 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -142.056 Base-Backbone interact. energy: 0.394 local terms energy: -146.008131 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -412.762225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.762225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.172566 (E_RNA) where: Base-Base interactions energy: -302.462 where: short stacking energy: -110.987 Base-Backbone interact. energy: 3.927 local terms energy: -119.637553 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 5.410 (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: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -399.267468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.267468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.773707 (E_RNA) where: Base-Base interactions energy: -305.239 where: short stacking energy: -106.637 Base-Backbone interact. energy: 2.060 local terms energy: -109.595455 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 13.506 (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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -612.542810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.542810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.832758 (E_RNA) where: Base-Base interactions energy: -448.287 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.043 local terms energy: -164.503204 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -598.694163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.694163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.876931 (E_RNA) where: Base-Base interactions energy: -436.850 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.412 local terms energy: -161.614964 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -46.927 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: 220 Temperature: 1.000000 Total energy: -601.454353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.454353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.815671 (E_RNA) where: Base-Base interactions energy: -439.281 where: short stacking energy: -173.212 Base-Backbone interact. energy: -0.001 local terms energy: -162.534216 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.791 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -560.196391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.196391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.634177 (E_RNA) where: Base-Base interactions energy: -419.792 where: short stacking energy: -160.214 Base-Backbone interact. energy: 2.908 local terms energy: -143.750821 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -550.030051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.030051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011145 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -153.775 Base-Backbone interact. energy: 1.187 local terms energy: -142.790145 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -39.514 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -543.388082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.388082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.756797 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.144 local terms energy: -134.715300 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 3.369 (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: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -539.764586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.764586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.273439 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.723 local terms energy: -140.584388 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -509.940382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.940382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.827547 (E_RNA) where: Base-Base interactions energy: -388.412 where: short stacking energy: -149.079 Base-Backbone interact. energy: 3.073 local terms energy: -125.488079 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -456.121404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.121404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.154228 (E_RNA) where: Base-Base interactions energy: -356.589 where: short stacking energy: -123.792 Base-Backbone interact. energy: 3.047 local terms energy: -108.611421 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -392.387273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.387273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.854091 (E_RNA) where: Base-Base interactions energy: -303.079 where: short stacking energy: -97.588 Base-Backbone interact. energy: -0.766 local terms energy: -105.009142 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 16.467 (S_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: 221 Temperature: 0.900000 Total energy: -606.981711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.981711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407253 (E_RNA) where: Base-Base interactions energy: -448.292 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.125 local terms energy: -158.990737 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.988 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: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -611.975689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.975689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.436521 (E_RNA) where: Base-Base interactions energy: -441.998 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.000 local terms energy: -170.438097 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -599.310429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.310429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.509507 (E_RNA) where: Base-Base interactions energy: -435.206 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.000 local terms energy: -164.302852 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.939 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: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -560.094717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.094717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.705025 (E_RNA) where: Base-Base interactions energy: -414.946 where: short stacking energy: -157.270 Base-Backbone interact. energy: 0.478 local terms energy: -146.236934 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -42.126 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: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -528.569921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.569921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.459994 (E_RNA) where: Base-Base interactions energy: -397.153 where: short stacking energy: -148.168 Base-Backbone interact. energy: 1.038 local terms energy: -136.601161 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -549.769588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.769588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.326118 (E_RNA) where: Base-Base interactions energy: -412.819 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.206 local terms energy: -137.300819 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -38.310 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: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -532.607026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.607026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.986823 (E_RNA) where: Base-Base interactions energy: -398.676 where: short stacking energy: -149.670 Base-Backbone interact. energy: 0.427 local terms energy: -134.738007 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -516.133481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.133481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.340981 (E_RNA) where: Base-Base interactions energy: -387.809 where: short stacking energy: -145.017 Base-Backbone interact. energy: -1.254 local terms energy: -128.278448 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -10.889 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 1.207 (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: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -503.016496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.016496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.577850 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -135.413 Base-Backbone interact. energy: 0.430 local terms energy: -125.659971 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -377.195254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.195254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.098449 (E_RNA) where: Base-Base interactions energy: -271.627 where: short stacking energy: -97.426 Base-Backbone interact. energy: 1.727 local terms energy: -125.199211 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 17.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -617.150825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.150825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.445617 (E_RNA) where: Base-Base interactions energy: -448.454 where: short stacking energy: -180.580 Base-Backbone interact. energy: -0.001 local terms energy: -168.990273 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -604.889887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.889887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.293906 (E_RNA) where: Base-Base interactions energy: -443.564 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.005 local terms energy: -161.791946 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -592.900128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.496586 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.002 local terms energy: -162.065724 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -545.582715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.582715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.179915 (E_RNA) where: Base-Base interactions energy: -406.220 where: short stacking energy: -147.675 Base-Backbone interact. energy: 0.403 local terms energy: -140.363132 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -548.480256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.480256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.987515 (E_RNA) where: Base-Base interactions energy: -405.222 where: short stacking energy: -154.808 Base-Backbone interact. energy: 0.448 local terms energy: -144.213775 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -39.285 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: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -544.030368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.030368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.763322 (E_RNA) where: Base-Base interactions energy: -398.896 where: short stacking energy: -153.360 Base-Backbone interact. energy: -1.055 local terms energy: -144.812210 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -529.658059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.658059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.671817 (E_RNA) where: Base-Base interactions energy: -397.587 where: short stacking energy: -152.653 Base-Backbone interact. energy: 0.001 local terms energy: -133.086019 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -512.233639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.233639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.851915 (E_RNA) where: Base-Base interactions energy: -387.294 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.882 local terms energy: -124.676433 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -504.690921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.690921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.519612 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -138.865 Base-Backbone interact. energy: 0.160 local terms energy: -117.332082 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -347.193193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.193193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.612450 (E_RNA) where: Base-Base interactions energy: -271.588 where: short stacking energy: -103.005 Base-Backbone interact. energy: -0.792 local terms energy: -90.232153 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 15.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -606.621498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.621498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.720875 (E_RNA) where: Base-Base interactions energy: -448.417 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.003 local terms energy: -158.301014 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.706 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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -597.850122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.850122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.039054 (E_RNA) where: Base-Base interactions energy: -440.698 where: short stacking energy: -176.146 Base-Backbone interact. energy: -0.001 local terms energy: -157.339620 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -49.732 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: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -593.991221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.991221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.204575 (E_RNA) where: Base-Base interactions energy: -438.609 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.001 local terms energy: -155.594452 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -553.938945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.938945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.700578 (E_RNA) where: Base-Base interactions energy: -410.136 where: short stacking energy: -154.162 Base-Backbone interact. energy: 1.303 local terms energy: -145.867938 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -38.232 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: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -544.490352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.490352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.965691 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -148.324 Base-Backbone interact. energy: 0.639 local terms energy: -140.891216 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -540.867164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.867164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.316721 (E_RNA) where: Base-Base interactions energy: -409.098 where: short stacking energy: -153.289 Base-Backbone interact. energy: 1.048 local terms energy: -133.267127 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -539.672612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.672612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.087618 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -152.996 Base-Backbone interact. energy: 2.004 local terms energy: -132.494378 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -520.697672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.697672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.398585 (E_RNA) where: Base-Base interactions energy: -394.675 where: short stacking energy: -142.940 Base-Backbone interact. energy: 5.449 local terms energy: -132.171839 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -512.174971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.174971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.733762 (E_RNA) where: Base-Base interactions energy: -397.717 where: short stacking energy: -145.425 Base-Backbone interact. energy: 0.279 local terms energy: -117.295215 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 2.559 (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: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -392.605388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.605388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.763541 (E_RNA) where: Base-Base interactions energy: -293.548 where: short stacking energy: -102.572 Base-Backbone interact. energy: -1.686 local terms energy: -108.528952 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 11.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -610.981419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.981419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.075030 (E_RNA) where: Base-Base interactions energy: -455.189 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.000 local terms energy: -155.885767 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -610.632516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.632516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.784667 (E_RNA) where: Base-Base interactions energy: -446.177 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.002 local terms energy: -164.605821 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -600.614633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.614633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.864452 (E_RNA) where: Base-Base interactions energy: -438.533 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.041 local terms energy: -162.290268 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -545.535757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.535757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.202620 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -153.106 Base-Backbone interact. energy: 2.052 local terms energy: -137.362380 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -38.442 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: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -549.575413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.575413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.221175 (E_RNA) where: Base-Base interactions energy: -410.349 where: short stacking energy: -153.260 Base-Backbone interact. energy: 2.243 local terms energy: -142.115474 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -40.439 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: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -537.085695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.085695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.426067 (E_RNA) where: Base-Base interactions energy: -396.739 where: short stacking energy: -152.089 Base-Backbone interact. energy: 0.305 local terms energy: -140.991433 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -527.895714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.895714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.286924 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -151.165 Base-Backbone interact. energy: 1.703 local terms energy: -128.314714 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -37.193 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: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -517.884857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.884857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.266701 (E_RNA) where: Base-Base interactions energy: -397.511 where: short stacking energy: -147.103 Base-Backbone interact. energy: 3.261 local terms energy: -125.016960 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 1.382 (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: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -510.997015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.997015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.261563 (E_RNA) where: Base-Base interactions energy: -380.428 where: short stacking energy: -143.045 Base-Backbone interact. energy: -0.789 local terms energy: -130.044548 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -389.958763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.958763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.595300 (E_RNA) where: Base-Base interactions energy: -308.015 where: short stacking energy: -101.418 Base-Backbone interact. energy: 0.339 local terms energy: -90.919991 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 8.637 (S_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: 225 Temperature: 0.900000 Total energy: -616.286882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.286882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.460596 (E_RNA) where: Base-Base interactions energy: -447.624 where: short stacking energy: -175.031 Base-Backbone interact. energy: -0.002 local terms energy: -168.835147 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -52.520 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: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -607.606778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.606778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.994586 (E_RNA) where: Base-Base interactions energy: -445.572 where: short stacking energy: -176.069 Base-Backbone interact. energy: -0.000 local terms energy: -162.422578 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -595.929796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.929796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726343 (E_RNA) where: Base-Base interactions energy: -446.779 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.000 local terms energy: -150.490226 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -549.859610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.859610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.874286 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -148.991 Base-Backbone interact. energy: 0.962 local terms energy: -146.855580 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -41.042 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: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -542.484700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.484700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.084834 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -148.636 Base-Backbone interact. energy: 0.077 local terms energy: -142.471825 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -552.953309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.953309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.212312 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -156.796 Base-Backbone interact. energy: 3.360 local terms energy: -139.907558 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -543.721702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.721702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.977852 (E_RNA) where: Base-Base interactions energy: -403.122 where: short stacking energy: -149.280 Base-Backbone interact. energy: 4.774 local terms energy: -145.630207 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -519.970044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.970044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.825080 (E_RNA) where: Base-Base interactions energy: -383.419 where: short stacking energy: -142.517 Base-Backbone interact. energy: -0.721 local terms energy: -137.684581 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 1.855 (S_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: 225 Temperature: 1.300000 Total energy: -492.277594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.277594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.267185 (E_RNA) where: Base-Base interactions energy: -376.761 where: short stacking energy: -142.949 Base-Backbone interact. energy: -0.963 local terms energy: -116.543901 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -397.407230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.407230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.831686 (E_RNA) where: Base-Base interactions energy: -298.330 where: short stacking energy: -96.306 Base-Backbone interact. energy: 2.694 local terms energy: -116.196163 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 14.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -618.493125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.493125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.637740 (E_RNA) where: Base-Base interactions energy: -456.555 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.001 local terms energy: -162.081393 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -598.908840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.908840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.235805 (E_RNA) where: Base-Base interactions energy: -441.313 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.000 local terms energy: -157.922693 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -607.969159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.969159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.421823 (E_RNA) where: Base-Base interactions energy: -448.459 where: short stacking energy: -174.141 Base-Backbone interact. energy: -0.006 local terms energy: -159.956814 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -50.883 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: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -553.683731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.683731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030632 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -157.826 Base-Backbone interact. energy: 0.279 local terms energy: -138.684053 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -40.595 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: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -537.166244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.166244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.539772 (E_RNA) where: Base-Base interactions energy: -386.127 where: short stacking energy: -149.530 Base-Backbone interact. energy: 1.742 local terms energy: -153.154864 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -41.155 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: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -544.838059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.838059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.711120 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -148.126 Base-Backbone interact. energy: 0.949 local terms energy: -131.194851 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -40.315 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: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -525.532297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.532297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.123533 (E_RNA) where: Base-Base interactions energy: -384.541 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.204 local terms energy: -142.378669 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -530.281881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.281881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.955740 (E_RNA) where: Base-Base interactions energy: -389.008 where: short stacking energy: -143.909 Base-Backbone interact. energy: 4.585 local terms energy: -146.532163 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.457 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: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -505.362011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.362011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.056931 (E_RNA) where: Base-Base interactions energy: -379.940 where: short stacking energy: -144.788 Base-Backbone interact. energy: -1.208 local terms energy: -126.908753 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 2.695 (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: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -401.965927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.965927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.811693 (E_RNA) where: Base-Base interactions energy: -306.568 where: short stacking energy: -114.906 Base-Backbone interact. energy: 2.121 local terms energy: -110.364409 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 12.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -615.289354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.289354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.516788 (E_RNA) where: Base-Base interactions energy: -452.924 where: short stacking energy: -176.146 Base-Backbone interact. energy: -0.001 local terms energy: -162.614334 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -606.756352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.756352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.116654 (E_RNA) where: Base-Base interactions energy: -451.301 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.004 local terms energy: -155.811473 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -592.943646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.943646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098758 (E_RNA) where: Base-Base interactions energy: -436.184 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.001 local terms energy: -156.913998 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.104 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: 227 Temperature: 1.050000 Total energy: -566.586697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.586697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.536354 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -154.634 Base-Backbone interact. energy: 0.573 local terms energy: -152.886385 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -545.367712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.367712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.717944 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.364 local terms energy: -138.253348 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -540.714800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.714800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.220790 (E_RNA) where: Base-Base interactions energy: -405.111 where: short stacking energy: -143.277 Base-Backbone interact. energy: 5.136 local terms energy: -141.245974 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -528.166363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.166363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.081734 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -149.140 Base-Backbone interact. energy: 0.522 local terms energy: -140.103343 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 3.915 (S_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: 227 Temperature: 1.250000 Total energy: -525.324495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.324495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.674567 (E_RNA) where: Base-Base interactions energy: -392.185 where: short stacking energy: -150.862 Base-Backbone interact. energy: 1.545 local terms energy: -135.034756 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -41.400 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: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -510.462607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.462607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.392369 (E_RNA) where: Base-Base interactions energy: -376.954 where: short stacking energy: -144.676 Base-Backbone interact. energy: 1.049 local terms energy: -135.487054 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -41.499 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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -381.601770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.601770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.217784 (E_RNA) where: Base-Base interactions energy: -293.965 where: short stacking energy: -107.182 Base-Backbone interact. energy: -0.176 local terms energy: -107.076995 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 19.616 (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: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -613.022844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.022844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.213997 (E_RNA) where: Base-Base interactions energy: -447.010 where: short stacking energy: -174.877 Base-Backbone interact. energy: -0.042 local terms energy: -166.364781 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -600.018373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.018373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.275842 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.001 local terms energy: -168.318523 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -566.843217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.843217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.176722 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -157.581 Base-Backbone interact. energy: 0.047 local terms energy: -141.004474 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -593.380910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.380910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.687266 (E_RNA) where: Base-Base interactions energy: -444.308 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.001 local terms energy: -149.378477 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -48.062 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -532.189335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.189335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.721738 (E_RNA) where: Base-Base interactions energy: -398.244 where: short stacking energy: -150.068 Base-Backbone interact. energy: 0.742 local terms energy: -138.260043 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -539.899685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.899685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350784 (E_RNA) where: Base-Base interactions energy: -403.768 where: short stacking energy: -153.787 Base-Backbone interact. energy: 1.091 local terms energy: -137.673734 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -534.798060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.798060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.378523 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -144.250 Base-Backbone interact. energy: 1.828 local terms energy: -140.509236 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -41.813 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: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -517.505154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.505154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.798740 (E_RNA) where: Base-Base interactions energy: -391.520 where: short stacking energy: -144.952 Base-Backbone interact. energy: 1.349 local terms energy: -129.627701 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -522.680437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.680437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.712806 (E_RNA) where: Base-Base interactions energy: -393.653 where: short stacking energy: -141.214 Base-Backbone interact. energy: 3.767 local terms energy: -133.826816 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 1.032 (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: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -387.427763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.427763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.395807 (E_RNA) where: Base-Base interactions energy: -282.487 where: short stacking energy: -106.183 Base-Backbone interact. energy: -0.087 local terms energy: -116.821981 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 11.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -613.171102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.171102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.344593 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -177.230 Base-Backbone interact. energy: -0.001 local terms energy: -169.019382 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -612.791412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.791412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.067969 (E_RNA) where: Base-Base interactions energy: -445.059 where: short stacking energy: -172.836 Base-Backbone interact. energy: -0.001 local terms energy: -168.007972 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -558.792581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.792581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402816 (E_RNA) where: Base-Base interactions energy: -415.847 where: short stacking energy: -154.719 Base-Backbone interact. energy: 2.687 local terms energy: -146.242757 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -41.373 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -590.089860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.255240 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.042 local terms energy: -156.471709 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -534.709959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.709959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.804561 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.015 local terms energy: -136.603130 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -541.474716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.474716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.203775 (E_RNA) where: Base-Base interactions energy: -409.174 where: short stacking energy: -150.578 Base-Backbone interact. energy: 2.202 local terms energy: -135.231618 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -36.708 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: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -523.315922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.315922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.255667 (E_RNA) where: Base-Base interactions energy: -400.676 where: short stacking energy: -154.179 Base-Backbone interact. energy: 2.185 local terms energy: -125.764783 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -533.004110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.004110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.358360 (E_RNA) where: Base-Base interactions energy: -397.265 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.780 local terms energy: -136.313622 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -37.845 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -530.135046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.135046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.319315 (E_RNA) where: Base-Base interactions energy: -392.062 where: short stacking energy: -140.556 Base-Backbone interact. energy: -1.327 local terms energy: -138.930022 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 2.184 (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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -386.780049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.780049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.641872 (E_RNA) where: Base-Base interactions energy: -290.220 where: short stacking energy: -103.999 Base-Backbone interact. energy: -1.205 local terms energy: -108.217079 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 12.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -610.278603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.278603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.390517 (E_RNA) where: Base-Base interactions energy: -444.196 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.001 local terms energy: -166.193330 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -51.545 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: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -610.196010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.196010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.311362 (E_RNA) where: Base-Base interactions energy: -448.771 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.000 local terms energy: -161.540287 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -51.948 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: 230 Temperature: 1.000000 Total energy: -603.802376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.802376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.237559 (E_RNA) where: Base-Base interactions energy: -445.559 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.122 local terms energy: -158.556421 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.075 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -551.435771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.435771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.523066 (E_RNA) where: Base-Base interactions energy: -413.943 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.395 local terms energy: -138.185486 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -42.202 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: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -540.459146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.459146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.205301 (E_RNA) where: Base-Base interactions energy: -412.091 where: short stacking energy: -147.421 Base-Backbone interact. energy: 0.374 local terms energy: -132.207867 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.719 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -529.293590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.293590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.226547 (E_RNA) where: Base-Base interactions energy: -391.409 where: short stacking energy: -146.678 Base-Backbone interact. energy: 3.614 local terms energy: -142.432354 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -511.827776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.827776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.283055 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.375 local terms energy: -124.237770 where: bonds (distance) C4'-P energy: -9.078 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -510.881783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.881783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.609432 (E_RNA) where: Base-Base interactions energy: -369.002 where: short stacking energy: -136.874 Base-Backbone interact. energy: 4.226 local terms energy: -146.833949 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -504.193937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.193937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.884146 (E_RNA) where: Base-Base interactions energy: -382.034 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.525 local terms energy: -122.325445 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -363.661269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.661269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.583247 (E_RNA) where: Base-Base interactions energy: -279.353 where: short stacking energy: -104.599 Base-Backbone interact. energy: 4.912 local terms energy: -102.141778 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 12.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -613.819179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.819179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.912792 (E_RNA) where: Base-Base interactions energy: -449.850 where: short stacking energy: -171.740 Base-Backbone interact. energy: -0.122 local terms energy: -163.940952 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -614.488877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.488877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.663036 (E_RNA) where: Base-Base interactions energy: -446.179 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.002 local terms energy: -168.482537 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -592.468442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.624705 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.006 local terms energy: -154.146099 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -49.045 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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -562.784299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.784299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894647 (E_RNA) where: Base-Base interactions energy: -414.752 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.357 local terms energy: -150.842981 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -543.649117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.649117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.002087 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.305 local terms energy: -145.221152 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -40.698 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: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -540.536118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.536118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.251172 (E_RNA) where: Base-Base interactions energy: -405.482 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.107 local terms energy: -135.662478 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -38.894 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: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -532.307618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.307618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.884612 (E_RNA) where: Base-Base interactions energy: -395.406 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.609 local terms energy: -136.869411 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -497.043063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.043063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.870560 (E_RNA) where: Base-Base interactions energy: -364.440 where: short stacking energy: -115.747 Base-Backbone interact. energy: -0.250 local terms energy: -134.180670 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -528.235346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.235346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.739779 (E_RNA) where: Base-Base interactions energy: -392.708 where: short stacking energy: -143.551 Base-Backbone interact. energy: -0.277 local terms energy: -136.754532 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 1.504 (S_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: 231 Temperature: 1.350000 Total energy: -358.289657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.289657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.431338 (E_RNA) where: Base-Base interactions energy: -258.847 where: short stacking energy: -104.373 Base-Backbone interact. energy: 0.568 local terms energy: -118.152618 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 18.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -613.183503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.183503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.506327 (E_RNA) where: Base-Base interactions energy: -449.182 where: short stacking energy: -174.830 Base-Backbone interact. energy: -0.001 local terms energy: -164.323036 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -604.617229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.617229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.803896 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.002 local terms energy: -163.772500 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -52.395 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: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -608.952266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.952266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.080394 (E_RNA) where: Base-Base interactions energy: -451.110 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.003 local terms energy: -157.967768 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -47.767 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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -540.062143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.062143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.502977 (E_RNA) where: Base-Base interactions energy: -389.409 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.739 local terms energy: -154.354773 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 4.441 (S_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: 232 Temperature: 1.100000 Total energy: -546.613994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.613994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.035205 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -159.162 Base-Backbone interact. energy: 2.750 local terms energy: -147.617987 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -534.110009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.110009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.931806 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -147.618 Base-Backbone interact. energy: 1.320 local terms energy: -138.712264 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -37.809 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: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -525.250483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.250483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.042363 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.468 local terms energy: -127.583490 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -37.228 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: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -500.489623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.489623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.707909 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -142.659 Base-Backbone interact. energy: -0.127 local terms energy: -118.212901 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -505.573315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.573315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.154256 (E_RNA) where: Base-Base interactions energy: -375.788 where: short stacking energy: -131.985 Base-Backbone interact. energy: 0.194 local terms energy: -131.559733 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -356.422297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.422297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.133147 (E_RNA) where: Base-Base interactions energy: -267.039 where: short stacking energy: -97.660 Base-Backbone interact. energy: -1.407 local terms energy: -99.687087 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 11.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -613.164174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.164174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.361888 (E_RNA) where: Base-Base interactions energy: -444.893 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.001 local terms energy: -168.468003 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -605.040316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.040316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.421818 (E_RNA) where: Base-Base interactions energy: -439.689 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.009 local terms energy: -165.723680 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -50.812 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: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -604.930067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.930067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.314628 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.001 local terms energy: -170.609048 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.235 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: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -546.597232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.597232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.158488 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -152.582 Base-Backbone interact. energy: 0.511 local terms energy: -146.476356 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -39.911 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: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -534.879542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.879542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.860781 (E_RNA) where: Base-Base interactions energy: -397.906 where: short stacking energy: -142.082 Base-Backbone interact. energy: -0.636 local terms energy: -137.318455 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -35.165 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: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -538.393909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.393909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.975327 (E_RNA) where: Base-Base interactions energy: -392.598 where: short stacking energy: -150.064 Base-Backbone interact. energy: 1.290 local terms energy: -147.667314 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -523.179288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.179288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.216861 (E_RNA) where: Base-Base interactions energy: -386.395 where: short stacking energy: -143.811 Base-Backbone interact. energy: 1.572 local terms energy: -144.393534 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -525.361284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.361284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.979584 (E_RNA) where: Base-Base interactions energy: -395.858 where: short stacking energy: -149.722 Base-Backbone interact. energy: 1.574 local terms energy: -131.695484 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -510.319564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.319564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.250631 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -135.548 Base-Backbone interact. energy: 1.217 local terms energy: -133.279041 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.931 (S_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: 233 Temperature: 1.350000 Total energy: -374.771300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.771300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.081575 (E_RNA) where: Base-Base interactions energy: -266.623 where: short stacking energy: -107.447 Base-Backbone interact. energy: -1.225 local terms energy: -125.233396 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 18.310 (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: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -619.032139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.032139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.156358 (E_RNA) where: Base-Base interactions energy: -459.132 where: short stacking energy: -176.887 Base-Backbone interact. energy: -0.698 local terms energy: -159.326342 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -609.953782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.953782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.253208 (E_RNA) where: Base-Base interactions energy: -448.302 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.124 local terms energy: -161.827055 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.673 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: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -592.690788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.690788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.237160 (E_RNA) where: Base-Base interactions energy: -450.310 where: short stacking energy: -176.026 Base-Backbone interact. energy: -0.006 local terms energy: -142.922059 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -551.397069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.397069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.721232 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -151.720 Base-Backbone interact. energy: 1.238 local terms energy: -148.805535 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 1.324 (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: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -537.472457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.472457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.581017 (E_RNA) where: Base-Base interactions energy: -397.292 where: short stacking energy: -145.661 Base-Backbone interact. energy: 0.097 local terms energy: -142.495039 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -539.586719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.586719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.232611 (E_RNA) where: Base-Base interactions energy: -399.143 where: short stacking energy: -151.268 Base-Backbone interact. energy: -1.254 local terms energy: -139.835651 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -533.091248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.091248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.648190 (E_RNA) where: Base-Base interactions energy: -399.328 where: short stacking energy: -151.423 Base-Backbone interact. energy: -1.029 local terms energy: -133.290511 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -522.456523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.456523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.479027 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -145.868 Base-Backbone interact. energy: -0.756 local terms energy: -133.051604 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -509.763446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.763446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.176613 (E_RNA) where: Base-Base interactions energy: -390.035 where: short stacking energy: -144.643 Base-Backbone interact. energy: 0.265 local terms energy: -120.406210 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -37.477 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -362.358133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.358133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.610855 (E_RNA) where: Base-Base interactions energy: -268.449 where: short stacking energy: -103.106 Base-Backbone interact. energy: 0.547 local terms energy: -109.708544 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 15.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -608.694228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.694228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.097293 (E_RNA) where: Base-Base interactions energy: -448.777 where: short stacking energy: -177.802 Base-Backbone interact. energy: 0.161 local terms energy: -160.480821 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -51.462 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -596.641605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.641605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005696 (E_RNA) where: Base-Base interactions energy: -441.777 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.000 local terms energy: -155.228912 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -599.085106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.085106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.247144 (E_RNA) where: Base-Base interactions energy: -437.539 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.002 local terms energy: -161.705494 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -553.974808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.252573 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -159.783 Base-Backbone interact. energy: 1.825 local terms energy: -147.143155 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -538.473841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.473841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.032456 (E_RNA) where: Base-Base interactions energy: -401.736 where: short stacking energy: -149.803 Base-Backbone interact. energy: -1.040 local terms energy: -138.593071 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -539.787265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.787265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.062550 (E_RNA) where: Base-Base interactions energy: -403.956 where: short stacking energy: -157.876 Base-Backbone interact. energy: 3.171 local terms energy: -139.277569 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -528.100002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.100002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.326302 (E_RNA) where: Base-Base interactions energy: -401.918 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.434 local terms energy: -126.973624 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -517.217099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.217099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.238123 (E_RNA) where: Base-Base interactions energy: -381.083 where: short stacking energy: -141.760 Base-Backbone interact. energy: 4.655 local terms energy: -141.810183 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -39.273 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -502.498755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.498755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.071813 (E_RNA) where: Base-Base interactions energy: -392.026 where: short stacking energy: -142.686 Base-Backbone interact. energy: 2.143 local terms energy: -113.188226 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -358.156978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.156978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.954672 (E_RNA) where: Base-Base interactions energy: -268.944 where: short stacking energy: -96.899 Base-Backbone interact. energy: -2.041 local terms energy: -103.969979 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 16.798 (S_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: -608.589299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.589299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.648273 (E_RNA) where: Base-Base interactions energy: -442.086 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.003 local terms energy: -166.559281 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -52.375 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -597.223577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.223577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403203 (E_RNA) where: Base-Base interactions energy: -440.968 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.001 local terms energy: -156.435033 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -593.335028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.335028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.746620 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.000 local terms energy: -151.465150 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -552.793490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.793490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.094642 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -156.427 Base-Backbone interact. energy: 1.216 local terms energy: -140.368153 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -529.293286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.293286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.634029 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -148.207 Base-Backbone interact. energy: 0.789 local terms energy: -131.173054 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -542.795063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.795063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.319332 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -154.551 Base-Backbone interact. energy: 9.758 local terms energy: -139.438282 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -525.104859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.104859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.791238 (E_RNA) where: Base-Base interactions energy: -379.657 where: short stacking energy: -144.774 Base-Backbone interact. energy: -1.522 local terms energy: -144.612609 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -40.555 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: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -510.225360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.225360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.243408 (E_RNA) where: Base-Base interactions energy: -384.529 where: short stacking energy: -144.310 Base-Backbone interact. energy: 2.099 local terms energy: -128.812652 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -469.518693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.518693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.698003 (E_RNA) where: Base-Base interactions energy: -354.787 where: short stacking energy: -129.515 Base-Backbone interact. energy: 0.237 local terms energy: -117.148196 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -377.305505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.305505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.093479 (E_RNA) where: Base-Base interactions energy: -286.036 where: short stacking energy: -116.595 Base-Backbone interact. energy: -2.326 local terms energy: -104.731196 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 15.788 (S_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: -613.818708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.818708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.996768 (E_RNA) where: Base-Base interactions energy: -446.330 where: short stacking energy: -175.924 Base-Backbone interact. energy: -0.013 local terms energy: -167.653524 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -599.097584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.097584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.276706 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.041 local terms energy: -162.972574 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -48.174 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -593.826415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.826415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.170729 (E_RNA) where: Base-Base interactions energy: -443.866 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.232 local terms energy: -150.072248 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -553.607177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.607177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.338576 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -158.005 Base-Backbone interact. energy: 0.564 local terms energy: -142.476299 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -42.548 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: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -534.236826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.236826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.353438 (E_RNA) where: Base-Base interactions energy: -398.309 where: short stacking energy: -141.001 Base-Backbone interact. energy: -0.216 local terms energy: -135.827893 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -39.138 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: 237 Temperature: 1.150000 Total energy: -535.529397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.529397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.357778 (E_RNA) where: Base-Base interactions energy: -399.356 where: short stacking energy: -148.809 Base-Backbone interact. energy: -0.474 local terms energy: -137.527475 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 1.828 (S_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: 237 Temperature: 1.200000 Total energy: -540.514378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.514378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.796970 (E_RNA) where: Base-Base interactions energy: -399.815 where: short stacking energy: -145.527 Base-Backbone interact. energy: -0.539 local terms energy: -140.442767 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -523.476304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.476304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.961306 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -149.027 Base-Backbone interact. energy: 0.578 local terms energy: -126.788717 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -468.066934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.066934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.812669 (E_RNA) where: Base-Base interactions energy: -349.275 where: short stacking energy: -120.349 Base-Backbone interact. energy: 0.003 local terms energy: -119.540884 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -30.558 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: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -382.275359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.275359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.311773 (E_RNA) where: Base-Base interactions energy: -278.209 where: short stacking energy: -105.269 Base-Backbone interact. energy: -0.980 local terms energy: -116.122672 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 13.036 (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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -610.291571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.291571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.364893 (E_RNA) where: Base-Base interactions energy: -445.067 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.003 local terms energy: -165.295242 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -595.034034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.034034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.352691 (E_RNA) where: Base-Base interactions energy: -444.420 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.003 local terms energy: -150.929681 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -604.474620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.474620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.655146 (E_RNA) where: Base-Base interactions energy: -448.288 where: short stacking energy: -177.638 Base-Backbone interact. energy: -0.163 local terms energy: -156.204459 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -549.683047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.683047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.377631 (E_RNA) where: Base-Base interactions energy: -410.310 where: short stacking energy: -154.063 Base-Backbone interact. energy: 3.044 local terms energy: -143.111406 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -42.167 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: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -541.265656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.265656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.441211 (E_RNA) where: Base-Base interactions energy: -398.888 where: short stacking energy: -147.296 Base-Backbone interact. energy: 0.628 local terms energy: -147.180673 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -534.732997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.732997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.283869 (E_RNA) where: Base-Base interactions energy: -408.476 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.646 local terms energy: -126.161878 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -546.976541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.976541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.096841 (E_RNA) where: Base-Base interactions energy: -414.174 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.173 local terms energy: -132.750025 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -532.705477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.705477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.899551 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -150.968 Base-Backbone interact. energy: -1.724 local terms energy: -134.215217 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -485.442291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.442291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.232006 (E_RNA) where: Base-Base interactions energy: -374.089 where: short stacking energy: -135.170 Base-Backbone interact. energy: 2.036 local terms energy: -114.178991 where: bonds (distance) C4'-P energy: -8.862 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -401.832045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.832045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.298576 (E_RNA) where: Base-Base interactions energy: -315.666 where: short stacking energy: -109.148 Base-Backbone interact. energy: -1.626 local terms energy: -97.006352 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 12.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.449324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.449324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.070778 (E_RNA) where: Base-Base interactions energy: -440.175 where: short stacking energy: -176.123 Base-Backbone interact. energy: -0.003 local terms energy: -167.893260 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -599.552302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.552302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.878716 (E_RNA) where: Base-Base interactions energy: -446.359 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.007 local terms energy: -153.512560 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -49.174 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: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -591.394143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.394143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.456777 (E_RNA) where: Base-Base interactions energy: -435.321 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.126 local terms energy: -156.009986 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -559.268965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.268965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.879727 (E_RNA) where: Base-Base interactions energy: -418.103 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.598 local terms energy: -141.179157 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -38.291 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: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -548.403023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.403023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.773910 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -156.382 Base-Backbone interact. energy: 0.656 local terms energy: -144.458949 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -41.825 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: 239 Temperature: 1.150000 Total energy: -545.918982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.918982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.223478 (E_RNA) where: Base-Base interactions energy: -411.829 where: short stacking energy: -157.533 Base-Backbone interact. energy: 4.213 local terms energy: -138.606907 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -39.978 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -533.472286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.472286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.408553 (E_RNA) where: Base-Base interactions energy: -392.551 where: short stacking energy: -147.174 Base-Backbone interact. energy: 0.218 local terms energy: -142.074969 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -41.665 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: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -526.877444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.877444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.285987 (E_RNA) where: Base-Base interactions energy: -395.689 where: short stacking energy: -140.694 Base-Backbone interact. energy: 1.491 local terms energy: -133.088129 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -500.418770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.418770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.759605 (E_RNA) where: Base-Base interactions energy: -374.381 where: short stacking energy: -136.156 Base-Backbone interact. energy: 2.375 local terms energy: -129.753595 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -378.293314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.293314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.078341 (E_RNA) where: Base-Base interactions energy: -281.279 where: short stacking energy: -112.209 Base-Backbone interact. energy: 1.104 local terms energy: -112.903628 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 14.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -618.715846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.715846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.993207 (E_RNA) where: Base-Base interactions energy: -452.753 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.043 local terms energy: -166.197206 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -51.180 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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -612.394125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.394125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.749741 (E_RNA) where: Base-Base interactions energy: -446.082 where: short stacking energy: -173.425 Base-Backbone interact. energy: -0.001 local terms energy: -166.666658 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -594.703150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.703150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.690847 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.001 local terms energy: -167.432602 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -49.240 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: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -541.449267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.449267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.967527 (E_RNA) where: Base-Base interactions energy: -402.161 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.228 local terms energy: -139.578217 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -544.069675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.069675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.911920 (E_RNA) where: Base-Base interactions energy: -397.179 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.008 local terms energy: -147.725007 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -41.507 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: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -545.020662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.020662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.539573 (E_RNA) where: Base-Base interactions energy: -398.600 where: short stacking energy: -144.167 Base-Backbone interact. energy: 4.325 local terms energy: -151.264743 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -526.555939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.555939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.214762 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -150.947 Base-Backbone interact. energy: 3.993 local terms energy: -126.903967 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -40.288 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: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -521.351103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.351103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.109488 (E_RNA) where: Base-Base interactions energy: -385.899 where: short stacking energy: -138.018 Base-Backbone interact. energy: 0.123 local terms energy: -136.333583 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -36.805 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: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -507.904725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.904725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.520185 (E_RNA) where: Base-Base interactions energy: -381.369 where: short stacking energy: -136.270 Base-Backbone interact. energy: 0.025 local terms energy: -128.175316 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -37.870 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: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -439.769345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.769345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.818684 (E_RNA) where: Base-Base interactions energy: -326.140 where: short stacking energy: -126.420 Base-Backbone interact. energy: -0.472 local terms energy: -129.206523 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 16.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -611.692251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.692251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.790182 (E_RNA) where: Base-Base interactions energy: -448.858 where: short stacking energy: -175.081 Base-Backbone interact. energy: -0.007 local terms energy: -162.925684 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -50.427 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -598.968459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.968459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.177914 (E_RNA) where: Base-Base interactions energy: -440.671 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.006 local terms energy: -158.500975 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -593.943522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.943522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.271981 (E_RNA) where: Base-Base interactions energy: -436.085 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.281 local terms energy: -157.906430 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -552.567678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.567678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.000187 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -147.432 Base-Backbone interact. energy: -0.062 local terms energy: -143.235030 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -540.606949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.606949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.392990 (E_RNA) where: Base-Base interactions energy: -397.526 where: short stacking energy: -140.125 Base-Backbone interact. energy: 4.165 local terms energy: -148.031420 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -538.089768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.089768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.462373 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.028 local terms energy: -142.761555 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -42.517 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: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -516.129423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.129423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.495577 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -145.595 Base-Backbone interact. energy: 0.723 local terms energy: -115.398608 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -511.537318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.537318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.688623 (E_RNA) where: Base-Base interactions energy: -383.142 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.773 local terms energy: -129.773399 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -521.704285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.704285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.080994 (E_RNA) where: Base-Base interactions energy: -394.966 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.547 local terms energy: -126.567927 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -457.434695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.434695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.989060 (E_RNA) where: Base-Base interactions energy: -343.871 where: short stacking energy: -126.481 Base-Backbone interact. energy: -0.432 local terms energy: -123.686180 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 10.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -610.884218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.884218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.149491 (E_RNA) where: Base-Base interactions energy: -452.445 where: short stacking energy: -174.224 Base-Backbone interact. energy: -0.001 local terms energy: -158.703730 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -608.956949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.956949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.132097 (E_RNA) where: Base-Base interactions energy: -446.144 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.003 local terms energy: -162.984721 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -51.190 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: 242 Temperature: 1.000000 Total energy: -602.308345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.308345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.579317 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.003 local terms energy: -163.675548 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -51.923 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: 242 Temperature: 1.050000 Total energy: -546.589508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.589508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.683039 (E_RNA) where: Base-Base interactions energy: -402.212 where: short stacking energy: -146.948 Base-Backbone interact. energy: -1.287 local terms energy: -147.317038 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -539.360613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.360613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.811234 (E_RNA) where: Base-Base interactions energy: -401.016 where: short stacking energy: -143.810 Base-Backbone interact. energy: 1.922 local terms energy: -140.716912 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -39.394 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: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -524.418066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.418066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.702223 (E_RNA) where: Base-Base interactions energy: -391.916 where: short stacking energy: -146.967 Base-Backbone interact. energy: 0.063 local terms energy: -132.848883 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -514.662611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.662611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.408930 (E_RNA) where: Base-Base interactions energy: -385.138 where: short stacking energy: -146.373 Base-Backbone interact. energy: -1.157 local terms energy: -131.113977 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -530.248762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.248762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.544680 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -150.578 Base-Backbone interact. energy: 5.256 local terms energy: -131.510547 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -43.068 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: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -517.394656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.394656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.308946 (E_RNA) where: Base-Base interactions energy: -378.050 where: short stacking energy: -139.861 Base-Backbone interact. energy: 0.655 local terms energy: -140.913605 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -468.059850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.059850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.420166 (E_RNA) where: Base-Base interactions energy: -353.225 where: short stacking energy: -128.058 Base-Backbone interact. energy: -0.408 local terms energy: -119.786986 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -611.190487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.190487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.293057 (E_RNA) where: Base-Base interactions energy: -442.018 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.001 local terms energy: -169.862368 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -603.766527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.766527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.947410 (E_RNA) where: Base-Base interactions energy: -445.785 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.011 local terms energy: -158.151020 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -599.788242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.788242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.868634 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.001 local terms energy: -164.499083 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -549.250214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.250214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.086938 (E_RNA) where: Base-Base interactions energy: -408.089 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.729 local terms energy: -143.166813 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -544.029820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.029820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.585911 (E_RNA) where: Base-Base interactions energy: -411.474 where: short stacking energy: -150.387 Base-Backbone interact. energy: 4.989 local terms energy: -138.101478 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -40.195 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -546.941291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.941291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.542022 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -162.350 Base-Backbone interact. energy: 0.563 local terms energy: -135.124631 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -523.921009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.921009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.505943 (E_RNA) where: Base-Base interactions energy: -387.531 where: short stacking energy: -141.778 Base-Backbone interact. energy: 0.665 local terms energy: -140.640547 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 3.585 (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: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -518.836363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.836363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.617836 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -144.807 Base-Backbone interact. energy: 0.427 local terms energy: -127.350272 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -506.160620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.160620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.121083 (E_RNA) where: Base-Base interactions energy: -369.281 where: short stacking energy: -131.212 Base-Backbone interact. energy: -1.055 local terms energy: -136.785106 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -472.524056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.524056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.332365 (E_RNA) where: Base-Base interactions energy: -352.231 where: short stacking energy: -129.503 Base-Backbone interact. energy: -0.994 local terms energy: -128.107306 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -609.585306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.585306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.350034 (E_RNA) where: Base-Base interactions energy: -447.010 where: short stacking energy: -178.703 Base-Backbone interact. energy: -0.001 local terms energy: -163.879294 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -604.206354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.323120 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.041 local terms energy: -164.899813 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -51.796 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: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -603.728113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.728113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.839022 (E_RNA) where: Base-Base interactions energy: -443.810 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.002 local terms energy: -160.026992 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.169 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -546.272853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.272853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.577428 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -148.946 Base-Backbone interact. energy: -1.570 local terms energy: -136.317935 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 0.305 (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: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -556.149595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.149595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.461871 (E_RNA) where: Base-Base interactions energy: -412.484 where: short stacking energy: -154.665 Base-Backbone interact. energy: 3.102 local terms energy: -147.080467 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -42.027 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: 244 Temperature: 1.150000 Total energy: -533.188719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.188719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.973016 (E_RNA) where: Base-Base interactions energy: -411.719 where: short stacking energy: -149.360 Base-Backbone interact. energy: 1.884 local terms energy: -124.138793 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -39.565 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: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -518.119840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.119840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.965842 (E_RNA) where: Base-Base interactions energy: -389.257 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.725 local terms energy: -128.983962 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.846 (S_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: 244 Temperature: 1.250000 Total energy: -506.376062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.376062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.817481 (E_RNA) where: Base-Base interactions energy: -386.899 where: short stacking energy: -143.927 Base-Backbone interact. energy: -0.316 local terms energy: -123.602089 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 4.441 (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: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -498.711198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.711198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.593670 (E_RNA) where: Base-Base interactions energy: -376.034 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.294 local terms energy: -123.265240 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -443.138007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.138007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.025608 (E_RNA) where: Base-Base interactions energy: -334.496 where: short stacking energy: -119.380 Base-Backbone interact. energy: -1.001 local terms energy: -114.527795 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -610.756027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.756027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.519823 (E_RNA) where: Base-Base interactions energy: -445.825 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.004 local terms energy: -167.692420 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -610.914538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.914538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.560161 (E_RNA) where: Base-Base interactions energy: -452.210 where: short stacking energy: -175.769 Base-Backbone interact. energy: -0.294 local terms energy: -159.055491 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -51.583 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -588.471921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.804589 (E_RNA) where: Base-Base interactions energy: -441.038 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.001 local terms energy: -147.765126 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -547.420230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.420230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.330168 (E_RNA) where: Base-Base interactions energy: -410.746 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.614 local terms energy: -136.970307 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -40.734 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: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -531.006150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.006150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.396549 (E_RNA) where: Base-Base interactions energy: -405.892 where: short stacking energy: -148.712 Base-Backbone interact. energy: 0.108 local terms energy: -127.060885 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -535.845533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.845533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.875669 (E_RNA) where: Base-Base interactions energy: -397.209 where: short stacking energy: -147.557 Base-Backbone interact. energy: 1.109 local terms energy: -140.776100 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -520.027593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.027593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.104516 (E_RNA) where: Base-Base interactions energy: -380.526 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.136 local terms energy: -141.442941 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -509.783598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.783598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.904963 (E_RNA) where: Base-Base interactions energy: -382.840 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.832 local terms energy: -131.233238 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -516.398455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.398455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.730270 (E_RNA) where: Base-Base interactions energy: -392.984 where: short stacking energy: -140.816 Base-Backbone interact. energy: 4.409 local terms energy: -128.154936 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -35.087 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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -459.427997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.427997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.643721 (E_RNA) where: Base-Base interactions energy: -345.134 where: short stacking energy: -130.246 Base-Backbone interact. energy: -1.155 local terms energy: -120.354130 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -618.869231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.869231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.293593 (E_RNA) where: Base-Base interactions energy: -452.660 where: short stacking energy: -178.581 Base-Backbone interact. energy: -0.428 local terms energy: -166.205531 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -49.326 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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -612.830130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.830130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.211529 (E_RNA) where: Base-Base interactions energy: -451.236 where: short stacking energy: -173.527 Base-Backbone interact. energy: -0.022 local terms energy: -161.953976 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -51.205 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: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -582.869132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.869132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.098704 (E_RNA) where: Base-Base interactions energy: -435.924 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.001 local terms energy: -147.173886 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -551.146722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.146722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.639441 (E_RNA) where: Base-Base interactions energy: -396.082 where: short stacking energy: -145.493 Base-Backbone interact. energy: -0.647 local terms energy: -154.910553 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -549.331111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.331111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.667352 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -153.585 Base-Backbone interact. energy: 2.352 local terms energy: -143.652376 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -39.680 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: 246 Temperature: 1.150000 Total energy: -545.993091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.993091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.866623 (E_RNA) where: Base-Base interactions energy: -402.964 where: short stacking energy: -149.148 Base-Backbone interact. energy: -0.931 local terms energy: -143.777182 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -530.443915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.443915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.285814 (E_RNA) where: Base-Base interactions energy: -393.302 where: short stacking energy: -142.215 Base-Backbone interact. energy: -2.530 local terms energy: -135.454172 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -41.878 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -508.512010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.512010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.305038 (E_RNA) where: Base-Base interactions energy: -386.890 where: short stacking energy: -138.110 Base-Backbone interact. energy: 1.465 local terms energy: -125.880357 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 2.793 (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: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -483.786453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.786453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.120209 (E_RNA) where: Base-Base interactions energy: -359.812 where: short stacking energy: -137.467 Base-Backbone interact. energy: -0.573 local terms energy: -129.735167 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 6.334 (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: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -508.856363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.856363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.162880 (E_RNA) where: Base-Base interactions energy: -379.968 where: short stacking energy: -145.177 Base-Backbone interact. energy: 0.779 local terms energy: -129.973529 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -611.056394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.056394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.726159 (E_RNA) where: Base-Base interactions energy: -440.301 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.291 local terms energy: -171.134847 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -51.399 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: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -608.415350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.415350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.535817 (E_RNA) where: Base-Base interactions energy: -448.854 where: short stacking energy: -175.414 Base-Backbone interact. energy: -0.004 local terms energy: -159.677939 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -602.764797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.764797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.073056 (E_RNA) where: Base-Base interactions energy: -442.468 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.005 local terms energy: -160.599640 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -561.202135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.202135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.921481 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -152.577 Base-Backbone interact. energy: 0.619 local terms energy: -148.452215 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -39.941 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: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -543.070203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.070203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.202647 (E_RNA) where: Base-Base interactions energy: -404.383 where: short stacking energy: -150.447 Base-Backbone interact. energy: 1.225 local terms energy: -140.044867 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -538.719785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.719785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.139243 (E_RNA) where: Base-Base interactions energy: -408.278 where: short stacking energy: -142.917 Base-Backbone interact. energy: 0.353 local terms energy: -131.214969 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -38.685 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: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -513.957705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.957705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.382382 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -142.261 Base-Backbone interact. energy: 0.426 local terms energy: -133.138221 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 2.425 (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: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -488.565536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.565536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.044255 (E_RNA) where: Base-Base interactions energy: -350.261 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.900 local terms energy: -141.883140 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -500.156466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.156466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.767924 (E_RNA) where: Base-Base interactions energy: -377.241 where: short stacking energy: -142.025 Base-Backbone interact. energy: 1.705 local terms energy: -126.231594 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 1.611 (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: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -520.623748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.623748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.612964 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -155.059 Base-Backbone interact. energy: 2.132 local terms energy: -120.157865 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -41.291 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: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -623.418431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.418431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.763967 (E_RNA) where: Base-Base interactions energy: -451.631 where: short stacking energy: -174.406 Base-Backbone interact. energy: -0.000 local terms energy: -172.132855 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -608.347331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.347331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.505932 (E_RNA) where: Base-Base interactions energy: -445.891 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.001 local terms energy: -162.613316 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -51.099 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: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -597.169984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.169984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.408004 (E_RNA) where: Base-Base interactions energy: -441.853 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.044 local terms energy: -155.510834 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.323 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -557.510828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.510828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.022419 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -148.503 Base-Backbone interact. energy: 0.286 local terms energy: -146.497484 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -40.643 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: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -536.221339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.221339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.934230 (E_RNA) where: Base-Base interactions energy: -393.383 where: short stacking energy: -145.704 Base-Backbone interact. energy: -1.081 local terms energy: -142.469479 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -42.791 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: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -520.787545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.787545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.538165 (E_RNA) where: Base-Base interactions energy: -381.754 where: short stacking energy: -142.724 Base-Backbone interact. energy: 0.552 local terms energy: -140.336812 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -517.056164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.056164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.720512 (E_RNA) where: Base-Base interactions energy: -395.104 where: short stacking energy: -143.192 Base-Backbone interact. energy: -1.752 local terms energy: -124.864556 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 4.664 (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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -518.876251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.876251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.296624 (E_RNA) where: Base-Base interactions energy: -385.511 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.659 local terms energy: -134.127394 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -526.094562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.094562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.938746 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -142.511 Base-Backbone interact. energy: 3.728 local terms energy: -132.736513 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -487.411366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.411366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.132426 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -140.944 Base-Backbone interact. energy: -0.991 local terms energy: -111.740688 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -8.959 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -613.713681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.713681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.983794 (E_RNA) where: Base-Base interactions energy: -445.555 where: short stacking energy: -175.696 Base-Backbone interact. energy: -0.001 local terms energy: -168.583665 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -601.058922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.058922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.486029 (E_RNA) where: Base-Base interactions energy: -443.489 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.016 local terms energy: -157.980779 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -47.271 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: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -595.109875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.109875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.598911 (E_RNA) where: Base-Base interactions energy: -438.212 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.001 local terms energy: -157.386198 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -544.685044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.685044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.572560 (E_RNA) where: Base-Base interactions energy: -395.252 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.618 local terms energy: -149.702326 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -552.466385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.466385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.086659 (E_RNA) where: Base-Base interactions energy: -407.574 where: short stacking energy: -146.178 Base-Backbone interact. energy: -0.940 local terms energy: -145.582061 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -503.381557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.381557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.914788 (E_RNA) where: Base-Base interactions energy: -371.380 where: short stacking energy: -141.990 Base-Backbone interact. energy: -1.221 local terms energy: -139.314060 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -509.630389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.630389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.004002 (E_RNA) where: Base-Base interactions energy: -380.080 where: short stacking energy: -135.839 Base-Backbone interact. energy: 0.123 local terms energy: -130.046986 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -528.776080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.776080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.299587 (E_RNA) where: Base-Base interactions energy: -384.727 where: short stacking energy: -149.861 Base-Backbone interact. energy: 0.070 local terms energy: -144.642086 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -40.900 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: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -501.191668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.191668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.800911 (E_RNA) where: Base-Base interactions energy: -381.328 where: short stacking energy: -139.868 Base-Backbone interact. energy: -0.356 local terms energy: -120.116758 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -480.958133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.958133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.540662 (E_RNA) where: Base-Base interactions energy: -352.456 where: short stacking energy: -129.558 Base-Backbone interact. energy: 3.038 local terms energy: -135.122332 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -604.199448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.199448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508324 (E_RNA) where: Base-Base interactions energy: -449.126 where: short stacking energy: -174.200 Base-Backbone interact. energy: -0.017 local terms energy: -155.365307 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.456 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -603.778617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.778617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.103937 (E_RNA) where: Base-Base interactions energy: -440.147 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.000 local terms energy: -163.956593 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -563.572339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.572339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.652294 (E_RNA) where: Base-Base interactions energy: -413.529 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.437 local terms energy: -150.686768 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -39.844 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: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -590.930940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.930940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.352004 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.003 local terms energy: -163.573118 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -536.247492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.247492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.710743 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -145.443 Base-Backbone interact. energy: 2.621 local terms energy: -140.570664 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -510.307483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.307483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.699519 (E_RNA) where: Base-Base interactions energy: -377.844 where: short stacking energy: -138.102 Base-Backbone interact. energy: -2.089 local terms energy: -136.766196 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 6.392 (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: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -530.890917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.890917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.083672 (E_RNA) where: Base-Base interactions energy: -395.128 where: short stacking energy: -143.676 Base-Backbone interact. energy: 2.263 local terms energy: -138.218559 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -500.134119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.134119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.830945 (E_RNA) where: Base-Base interactions energy: -373.465 where: short stacking energy: -138.242 Base-Backbone interact. energy: 6.090 local terms energy: -134.456736 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -488.206621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.206621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.905706 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -139.222 Base-Backbone interact. energy: 3.767 local terms energy: -122.274491 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. 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: -504.612857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.612857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.181775 (E_RNA) where: Base-Base interactions energy: -369.521 where: short stacking energy: -135.920 Base-Backbone interact. energy: -0.731 local terms energy: -134.929644 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -38.799 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: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -604.751905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.751905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.808716 (E_RNA) where: Base-Base interactions energy: -440.849 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.005 local terms energy: -163.954584 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.355 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: 251 Temperature: 0.950000 Total energy: -560.610964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.451499 (E_RNA) where: Base-Base interactions energy: -417.506 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.003 local terms energy: -143.942707 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -40.261 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: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -597.121975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.121975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.427392 (E_RNA) where: Base-Base interactions energy: -442.491 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.169 local terms energy: -154.768032 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -49.735 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -587.546663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.546663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715138 (E_RNA) where: Base-Base interactions energy: -436.706 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.000 local terms energy: -151.008487 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -546.247757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.247757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.759458 (E_RNA) where: Base-Base interactions energy: -415.365 where: short stacking energy: -154.008 Base-Backbone interact. energy: 2.000 local terms energy: -134.024922 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -522.761905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.761905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.352115 (E_RNA) where: Base-Base interactions energy: -392.153 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.403 local terms energy: -137.796728 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -507.313446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.313446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.892611 (E_RNA) where: Base-Base interactions energy: -376.997 where: short stacking energy: -129.911 Base-Backbone interact. energy: -1.375 local terms energy: -131.521397 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -511.192378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.192378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.817313 (E_RNA) where: Base-Base interactions energy: -387.872 where: short stacking energy: -142.998 Base-Backbone interact. energy: 0.407 local terms energy: -125.098989 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -514.860241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.860241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.064070 (E_RNA) where: Base-Base interactions energy: -381.135 where: short stacking energy: -137.348 Base-Backbone interact. energy: -1.175 local terms energy: -132.754666 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -520.899650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.899650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.064842 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -140.685 Base-Backbone interact. energy: 0.372 local terms energy: -140.920332 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -41.130 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: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -608.580877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.580877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.930749 (E_RNA) where: Base-Base interactions energy: -443.872 where: short stacking energy: -172.753 Base-Backbone interact. energy: -0.008 local terms energy: -165.050461 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -570.226054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.226054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.820064 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.748 local terms energy: -147.749120 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -37.259 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: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -599.811993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.811993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.937737 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.001 local terms energy: -155.775736 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -593.686788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.837361 (E_RNA) where: Base-Base interactions energy: -433.961 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.254 local terms energy: -160.623134 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -546.089020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.089020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.700599 (E_RNA) where: Base-Base interactions energy: -414.270 where: short stacking energy: -160.277 Base-Backbone interact. energy: 0.247 local terms energy: -132.677700 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -545.559624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.559624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.510170 (E_RNA) where: Base-Base interactions energy: -407.266 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.736 local terms energy: -138.507692 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -38.532 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: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -522.614363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.614363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.512965 (E_RNA) where: Base-Base interactions energy: -384.820 where: short stacking energy: -139.413 Base-Backbone interact. energy: 3.582 local terms energy: -142.804243 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -501.920004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.920004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.516107 (E_RNA) where: Base-Base interactions energy: -378.289 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.747 local terms energy: -123.480884 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -516.281434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.281434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.837496 (E_RNA) where: Base-Base interactions energy: -395.887 where: short stacking energy: -149.830 Base-Backbone interact. energy: -0.652 local terms energy: -120.298036 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -38.092 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: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -478.389825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.389825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.319399 (E_RNA) where: Base-Base interactions energy: -364.016 where: short stacking energy: -130.502 Base-Backbone interact. energy: -0.042 local terms energy: -115.261870 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -615.153062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.153062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.610473 (E_RNA) where: Base-Base interactions energy: -441.937 where: short stacking energy: -172.978 Base-Backbone interact. energy: -0.002 local terms energy: -173.671594 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -51.876 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: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -605.359909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.359909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.794217 (E_RNA) where: Base-Base interactions energy: -446.632 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.001 local terms energy: -159.160907 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -552.934286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.934286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.730292 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -154.336 Base-Backbone interact. energy: -1.580 local terms energy: -140.732718 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -40.092 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: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -593.955827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.955827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.016956 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.001 local terms energy: -159.037332 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -540.834759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.834759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.339578 (E_RNA) where: Base-Base interactions energy: -396.496 where: short stacking energy: -147.115 Base-Backbone interact. energy: 1.418 local terms energy: -146.261205 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -541.591265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.591265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.436107 (E_RNA) where: Base-Base interactions energy: -398.893 where: short stacking energy: -142.758 Base-Backbone interact. energy: -0.598 local terms energy: -142.944495 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -512.909916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.909916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.222553 (E_RNA) where: Base-Base interactions energy: -389.522 where: short stacking energy: -143.347 Base-Backbone interact. energy: -0.270 local terms energy: -124.722975 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -525.865599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.865599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.216121 (E_RNA) where: Base-Base interactions energy: -402.889 where: short stacking energy: -145.510 Base-Backbone interact. energy: 4.527 local terms energy: -127.854539 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -484.169608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.169608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.700496 (E_RNA) where: Base-Base interactions energy: -365.576 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.495 local terms energy: -126.629384 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 8.531 (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: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -502.044457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.044457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.396668 (E_RNA) where: Base-Base interactions energy: -373.706 where: short stacking energy: -141.506 Base-Backbone interact. energy: 1.902 local terms energy: -131.592781 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -615.061595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.061595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.551005 (E_RNA) where: Base-Base interactions energy: -450.134 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.001 local terms energy: -165.415477 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -602.466848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.466848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.054855 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -174.885 Base-Backbone interact. energy: -0.017 local terms energy: -168.091184 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -52.292 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: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -592.849288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.849288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.380584 (E_RNA) where: Base-Base interactions energy: -433.705 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.165 local terms energy: -159.510769 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -555.009937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.009937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.525361 (E_RNA) where: Base-Base interactions energy: -412.893 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.113 local terms energy: -142.520131 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -544.474912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.474912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.622713 (E_RNA) where: Base-Base interactions energy: -406.806 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.887 local terms energy: -136.929630 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -539.407455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.407455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.422967 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.560 local terms energy: -138.062701 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -522.472772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.472772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.862868 (E_RNA) where: Base-Base interactions energy: -390.821 where: short stacking energy: -143.517 Base-Backbone interact. energy: 1.100 local terms energy: -133.533459 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -525.167541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.167541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.822431 (E_RNA) where: Base-Base interactions energy: -395.265 where: short stacking energy: -142.482 Base-Backbone interact. energy: 0.206 local terms energy: -130.763401 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -40.884 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: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -505.782404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.782404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.191288 (E_RNA) where: Base-Base interactions energy: -393.582 where: short stacking energy: -147.609 Base-Backbone interact. energy: 0.615 local terms energy: -113.224385 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -40.312 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: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -464.773269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.773269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.479404 (E_RNA) where: Base-Base interactions energy: -344.756 where: short stacking energy: -123.308 Base-Backbone interact. energy: 0.192 local terms energy: -124.914842 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -608.667423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.667423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.048814 (E_RNA) where: Base-Base interactions energy: -445.204 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.575 local terms energy: -163.269630 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.637 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: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -600.428610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.428610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.866822 (E_RNA) where: Base-Base interactions energy: -442.178 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.058 local terms energy: -158.631486 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -594.770168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.770168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.142771 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.002 local terms energy: -163.400316 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.681 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -550.364830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.364830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.296298 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -150.518 Base-Backbone interact. energy: 0.506 local terms energy: -134.077574 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.931 (S_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: 255 Temperature: 1.100000 Total energy: -541.434184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.434184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.706834 (E_RNA) where: Base-Base interactions energy: -405.650 where: short stacking energy: -152.089 Base-Backbone interact. energy: 1.190 local terms energy: -137.247394 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -535.196738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.196738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.764139 (E_RNA) where: Base-Base interactions energy: -393.422 where: short stacking energy: -150.917 Base-Backbone interact. energy: 3.124 local terms energy: -145.466149 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -501.980880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.980880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.938437 (E_RNA) where: Base-Base interactions energy: -375.327 where: short stacking energy: -142.635 Base-Backbone interact. energy: 0.331 local terms energy: -128.867914 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -515.274294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.274294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.753805 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -144.805 Base-Backbone interact. energy: 4.178 local terms energy: -126.972427 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -505.813456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.813456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.285895 (E_RNA) where: Base-Base interactions energy: -378.087 where: short stacking energy: -143.655 Base-Backbone interact. energy: 5.633 local terms energy: -134.832274 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -455.705023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.705023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.648109 (E_RNA) where: Base-Base interactions energy: -339.209 where: short stacking energy: -119.024 Base-Backbone interact. energy: -1.811 local terms energy: -120.628118 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -608.926617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.926617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.040656 (E_RNA) where: Base-Base interactions energy: -447.886 where: short stacking energy: -173.117 Base-Backbone interact. energy: -0.218 local terms energy: -161.440231 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -602.967410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.967410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.310956 (E_RNA) where: Base-Base interactions energy: -452.572 where: short stacking energy: -178.662 Base-Backbone interact. energy: -0.002 local terms energy: -150.737021 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -604.807744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.807744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.975186 (E_RNA) where: Base-Base interactions energy: -447.417 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.167 local terms energy: -157.390977 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -556.240621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.240621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629389 (E_RNA) where: Base-Base interactions energy: -418.698 where: short stacking energy: -154.199 Base-Backbone interact. energy: 0.617 local terms energy: -138.548435 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -528.648021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.648021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.231137 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -146.368 Base-Backbone interact. energy: 1.797 local terms energy: -134.900605 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -551.537080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.537080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.108985 (E_RNA) where: Base-Base interactions energy: -394.279 where: short stacking energy: -144.316 Base-Backbone interact. energy: 0.627 local terms energy: -158.457100 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -42.115 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: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -519.352773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.352773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.210193 (E_RNA) where: Base-Base interactions energy: -389.631 where: short stacking energy: -138.566 Base-Backbone interact. energy: 4.943 local terms energy: -137.522149 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -505.142328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.142328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.178613 (E_RNA) where: Base-Base interactions energy: -378.918 where: short stacking energy: -142.919 Base-Backbone interact. energy: 0.138 local terms energy: -127.766230 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -517.244608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.244608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.357224 (E_RNA) where: Base-Base interactions energy: -378.194 where: short stacking energy: -139.181 Base-Backbone interact. energy: 3.060 local terms energy: -142.222507 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -464.394910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.394910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.918793 (E_RNA) where: Base-Base interactions energy: -350.901 where: short stacking energy: -126.475 Base-Backbone interact. energy: -1.701 local terms energy: -120.316955 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -606.880590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.227071 (E_RNA) where: Base-Base interactions energy: -439.722 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.012 local terms energy: -168.199099 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -601.993694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.993694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.412562 (E_RNA) where: Base-Base interactions energy: -446.691 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.334 local terms energy: -155.387181 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -600.957127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.957127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.407943 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.000 local terms energy: -161.013891 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -538.995877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.995877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.729808 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.957 local terms energy: -139.916849 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 2.734 (S_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: -541.608269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.608269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.028384 (E_RNA) where: Base-Base interactions energy: -406.915 where: short stacking energy: -151.890 Base-Backbone interact. energy: 0.433 local terms energy: -135.545885 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -537.924803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.924803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.439436 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.759 local terms energy: -133.672483 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -531.747765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.747765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.139660 (E_RNA) where: Base-Base interactions energy: -400.064 where: short stacking energy: -146.720 Base-Backbone interact. energy: 1.494 local terms energy: -133.569072 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -524.968026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.968026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.894009 (E_RNA) where: Base-Base interactions energy: -389.425 where: short stacking energy: -142.723 Base-Backbone interact. energy: 1.396 local terms energy: -137.864731 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -37.960 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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -521.024262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.024262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.387752 (E_RNA) where: Base-Base interactions energy: -389.894 where: short stacking energy: -145.775 Base-Backbone interact. energy: 2.959 local terms energy: -134.452684 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -464.869309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.869309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.149325 (E_RNA) where: Base-Base interactions energy: -339.621 where: short stacking energy: -124.164 Base-Backbone interact. energy: -0.474 local terms energy: -131.054415 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -611.020597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.020597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.140625 (E_RNA) where: Base-Base interactions energy: -443.922 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.587 local terms energy: -166.631645 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -608.693221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.693221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.874689 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.001 local terms energy: -168.747017 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -591.311808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.311808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.808443 (E_RNA) where: Base-Base interactions energy: -443.933 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.033 local terms energy: -147.842553 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -48.841 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: 258 Temperature: 1.050000 Total energy: -550.896787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.896787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.780680 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -146.779 Base-Backbone interact. energy: 0.207 local terms energy: -145.966967 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -548.328103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.328103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.770844 (E_RNA) where: Base-Base interactions energy: -398.929 where: short stacking energy: -144.486 Base-Backbone interact. energy: -0.681 local terms energy: -149.161085 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -543.729500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.729500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.132854 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -152.079 Base-Backbone interact. energy: -0.516 local terms energy: -135.232456 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 3.403 (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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -536.970615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.970615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.576140 (E_RNA) where: Base-Base interactions energy: -401.896 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.510 local terms energy: -135.169883 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -518.139231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.139231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.191479 (E_RNA) where: Base-Base interactions energy: -387.269 where: short stacking energy: -142.599 Base-Backbone interact. energy: -0.383 local terms energy: -131.539503 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -469.446936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.446936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.879651 (E_RNA) where: Base-Base interactions energy: -350.826 where: short stacking energy: -131.789 Base-Backbone interact. energy: 1.180 local terms energy: -124.233746 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -509.234308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.234308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.189763 (E_RNA) where: Base-Base interactions energy: -386.815 where: short stacking energy: -147.795 Base-Backbone interact. energy: 1.086 local terms energy: -124.460423 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -39.745 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: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -610.319938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.319938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.567038 (E_RNA) where: Base-Base interactions energy: -442.718 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.454 local terms energy: -167.394757 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -601.246527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.246527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.405370 (E_RNA) where: Base-Base interactions energy: -439.579 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.004 local terms energy: -161.822434 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -50.482 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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -597.924646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.924646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.393062 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.241 local terms energy: -157.184835 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -47.331 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: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -545.815913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.815913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.281219 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -153.754 Base-Backbone interact. energy: -1.024 local terms energy: -144.606992 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -39.915 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -560.263120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.263120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.675557 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.364 local terms energy: -137.280610 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -38.967 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -544.878495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.878495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.403318 (E_RNA) where: Base-Base interactions energy: -403.424 where: short stacking energy: -150.015 Base-Backbone interact. energy: 0.815 local terms energy: -142.794606 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -527.778598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.778598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.100691 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -148.986 Base-Backbone interact. energy: 0.206 local terms energy: -139.023531 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -510.880492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.880492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.161735 (E_RNA) where: Base-Base interactions energy: -389.988 where: short stacking energy: -145.026 Base-Backbone interact. energy: 0.225 local terms energy: -121.398836 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -461.869954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.869954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.830401 (E_RNA) where: Base-Base interactions energy: -351.269 where: short stacking energy: -129.528 Base-Backbone interact. energy: -0.485 local terms energy: -116.076091 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 5.960 (S_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: -517.795272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.795272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.541316 (E_RNA) where: Base-Base interactions energy: -391.664 where: short stacking energy: -152.393 Base-Backbone interact. energy: 5.904 local terms energy: -132.782130 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -605.349800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.349800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.650282 (E_RNA) where: Base-Base interactions energy: -450.776 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.001 local terms energy: -154.873754 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.476 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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -606.244514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.244514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.364699 (E_RNA) where: Base-Base interactions energy: -446.457 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.005 local terms energy: -159.903076 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -49.810 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: 260 Temperature: 1.000000 Total energy: -556.959582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.959582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.238265 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.576 local terms energy: -150.271881 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -41.704 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: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -586.188643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.188643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.372439 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.281 local terms energy: -146.738106 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -544.254796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.254796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.178968 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -144.643 Base-Backbone interact. energy: 1.331 local terms energy: -144.029733 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -39.640 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: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -550.326062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.326062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.548289 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -151.335 Base-Backbone interact. energy: 2.798 local terms energy: -143.394301 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -42.391 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: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -532.340438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.340438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.136579 (E_RNA) where: Base-Base interactions energy: -408.966 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.838 local terms energy: -124.332412 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -39.595 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: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -541.174310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.174310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.462861 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -145.145 Base-Backbone interact. energy: 1.283 local terms energy: -143.799494 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -513.605499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.605499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.312921 (E_RNA) where: Base-Base interactions energy: -394.026 where: short stacking energy: -148.150 Base-Backbone interact. energy: 4.571 local terms energy: -124.857790 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -469.814851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.814851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.561169 (E_RNA) where: Base-Base interactions energy: -351.815 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.361 local terms energy: -122.385214 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -612.711942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.711942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.834313 (E_RNA) where: Base-Base interactions energy: -452.243 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.003 local terms energy: -160.588476 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -610.130927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.130927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.522095 (E_RNA) where: Base-Base interactions energy: -447.537 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.162 local terms energy: -162.823569 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -47.188 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: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -558.621397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.621397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.044920 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -151.678 Base-Backbone interact. energy: -0.953 local terms energy: -140.231788 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -37.926 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: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -557.742123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.742123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.106402 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -149.449 Base-Backbone interact. energy: 2.180 local terms energy: -153.137789 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -584.475881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.475881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.774490 (E_RNA) where: Base-Base interactions energy: -439.600 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.003 local terms energy: -145.171907 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -538.155788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.155788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.779087 (E_RNA) where: Base-Base interactions energy: -408.001 where: short stacking energy: -148.065 Base-Backbone interact. energy: 1.060 local terms energy: -135.175311 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -534.796718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.796718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.027112 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -148.619 Base-Backbone interact. energy: 1.090 local terms energy: -127.878945 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -38.786 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: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -528.283836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.283836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.220325 (E_RNA) where: Base-Base interactions energy: -405.609 where: short stacking energy: -149.834 Base-Backbone interact. energy: 2.819 local terms energy: -126.430079 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -40.945 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -515.093588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.093588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.255341 (E_RNA) where: Base-Base interactions energy: -389.887 where: short stacking energy: -141.481 Base-Backbone interact. energy: 1.449 local terms energy: -126.817555 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -468.593698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.593698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.170381 (E_RNA) where: Base-Base interactions energy: -354.135 where: short stacking energy: -132.567 Base-Backbone interact. energy: 0.104 local terms energy: -122.138979 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 7.577 (S_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: 262 Temperature: 0.900000 Total energy: -610.828481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.828481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.039999 (E_RNA) where: Base-Base interactions energy: -439.902 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.001 local terms energy: -171.136841 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -600.812940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888274 (E_RNA) where: Base-Base interactions energy: -438.021 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.006 local terms energy: -162.861477 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -563.947319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.947319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433225 (E_RNA) where: Base-Base interactions energy: -411.117 where: short stacking energy: -154.826 Base-Backbone interact. energy: 0.593 local terms energy: -153.909671 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -554.954813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.954813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.008417 (E_RNA) where: Base-Base interactions energy: -411.412 where: short stacking energy: -155.574 Base-Backbone interact. energy: 0.010 local terms energy: -143.605667 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -43.015 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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -588.760521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.760521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.058096 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.041 local terms energy: -154.807873 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -50.909 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -548.987257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.987257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.672990 (E_RNA) where: Base-Base interactions energy: -400.184 where: short stacking energy: -140.158 Base-Backbone interact. energy: -0.526 local terms energy: -149.962443 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 1.686 (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: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -534.303293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.303293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.240627 (E_RNA) where: Base-Base interactions energy: -394.641 where: short stacking energy: -145.023 Base-Backbone interact. energy: -1.485 local terms energy: -139.114172 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -534.784227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.784227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.653185 (E_RNA) where: Base-Base interactions energy: -399.870 where: short stacking energy: -149.270 Base-Backbone interact. energy: 1.611 local terms energy: -137.394151 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -510.511839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.511839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.595380 (E_RNA) where: Base-Base interactions energy: -377.733 where: short stacking energy: -147.989 Base-Backbone interact. energy: 1.810 local terms energy: -135.673182 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -443.821209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.821209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.557102 (E_RNA) where: Base-Base interactions energy: -335.111 where: short stacking energy: -125.034 Base-Backbone interact. energy: 0.109 local terms energy: -115.554548 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 6.736 (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: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -616.446601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.446601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.584875 (E_RNA) where: Base-Base interactions energy: -446.343 where: short stacking energy: -175.731 Base-Backbone interact. energy: -0.000 local terms energy: -170.241511 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -600.073212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.073212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.246925 (E_RNA) where: Base-Base interactions energy: -445.481 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.000 local terms energy: -154.765291 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.126 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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -552.490675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.490675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.631999 (E_RNA) where: Base-Base interactions energy: -408.103 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.107 local terms energy: -144.422263 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -599.577017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.577017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.807807 (E_RNA) where: Base-Base interactions energy: -437.851 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.041 local terms energy: -163.008209 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -545.106742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.106742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.716825 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -148.207 Base-Backbone interact. energy: 1.263 local terms energy: -142.323579 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -38.470 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -537.776730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.776730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.931557 (E_RNA) where: Base-Base interactions energy: -403.340 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.374 local terms energy: -138.217295 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 4.155 (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: 263 Temperature: 1.200000 Total energy: -525.835466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.835466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.435263 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -141.609 Base-Backbone interact. energy: 2.601 local terms energy: -136.992519 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -519.794885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.794885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.925665 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -141.805 Base-Backbone interact. energy: 0.459 local terms energy: -127.495995 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -40.789 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -516.121947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.121947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.674559 (E_RNA) where: Base-Base interactions energy: -392.857 where: short stacking energy: -147.505 Base-Backbone interact. energy: 4.901 local terms energy: -128.717798 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -453.395598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.395598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.832723 (E_RNA) where: Base-Base interactions energy: -344.354 where: short stacking energy: -124.744 Base-Backbone interact. energy: -0.337 local terms energy: -118.142050 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 9.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -622.878729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.878729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.404206 (E_RNA) where: Base-Base interactions energy: -449.969 where: short stacking energy: -177.875 Base-Backbone interact. energy: -0.001 local terms energy: -173.434067 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -52.137 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: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -591.760447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.760447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.138524 (E_RNA) where: Base-Base interactions energy: -439.656 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.003 local terms energy: -152.479611 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -47.787 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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -603.713446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.857064 (E_RNA) where: Base-Base interactions energy: -444.131 where: short stacking energy: -174.696 Base-Backbone interact. energy: -0.415 local terms energy: -159.311298 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -553.639453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.639453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.071836 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -156.717 Base-Backbone interact. energy: 3.037 local terms energy: -133.372824 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -549.830122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.830122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.391484 (E_RNA) where: Base-Base interactions energy: -408.061 where: short stacking energy: -155.355 Base-Backbone interact. energy: 1.464 local terms energy: -143.794102 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -43.576 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: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -535.340700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.340700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.677321 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -143.209 Base-Backbone interact. energy: -0.475 local terms energy: -128.489459 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -527.947912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.947912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.615301 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.769 local terms energy: -130.146860 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -37.817 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: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -506.430143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.430143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.209617 (E_RNA) where: Base-Base interactions energy: -375.848 where: short stacking energy: -140.859 Base-Backbone interact. energy: -0.456 local terms energy: -130.905591 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -37.684 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: 264 Temperature: 1.300000 Total energy: -500.539648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.539648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.111070 (E_RNA) where: Base-Base interactions energy: -382.062 where: short stacking energy: -144.055 Base-Backbone interact. energy: 4.850 local terms energy: -123.898448 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -464.322044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.322044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.317673 (E_RNA) where: Base-Base interactions energy: -346.677 where: short stacking energy: -128.515 Base-Backbone interact. energy: 0.122 local terms energy: -125.762038 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 7.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -616.453364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.453364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.643943 (E_RNA) where: Base-Base interactions energy: -446.533 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.002 local terms energy: -170.108966 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -52.505 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: 265 Temperature: 0.950000 Total energy: -611.819997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.819997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.348479 (E_RNA) where: Base-Base interactions energy: -444.127 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.002 local terms energy: -168.219081 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -50.316 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: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -596.202132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.517881 (E_RNA) where: Base-Base interactions energy: -442.040 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.123 local terms energy: -154.354579 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -49.912 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: 265 Temperature: 1.050000 Total energy: -558.668663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.668663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.214869 (E_RNA) where: Base-Base interactions energy: -400.714 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.240 local terms energy: -158.260609 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -42.478 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: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -544.429676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.429676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.051844 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -150.144 Base-Backbone interact. energy: -2.900 local terms energy: -145.588795 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -39.955 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: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -527.358660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.358660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.766821 (E_RNA) where: Base-Base interactions energy: -396.462 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.620 local terms energy: -130.684600 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -34.498 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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -542.565317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.565317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212706 (E_RNA) where: Base-Base interactions energy: -405.609 where: short stacking energy: -152.763 Base-Backbone interact. energy: 2.928 local terms energy: -141.220000 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -532.324795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.324795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.682973 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -158.649 Base-Backbone interact. energy: 0.335 local terms energy: -124.450220 where: bonds (distance) C4'-P energy: -7.553 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -523.273935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.273935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.044094 (E_RNA) where: Base-Base interactions energy: -392.843 where: short stacking energy: -144.037 Base-Backbone interact. energy: 2.253 local terms energy: -136.453763 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -472.239369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.239369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.552611 (E_RNA) where: Base-Base interactions energy: -355.091 where: short stacking energy: -139.884 Base-Backbone interact. energy: -0.724 local terms energy: -127.737559 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 11.313 (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: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -612.968576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.968576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.337290 (E_RNA) where: Base-Base interactions energy: -447.039 where: short stacking energy: -176.641 Base-Backbone interact. energy: -0.003 local terms energy: -166.294861 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -50.055 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: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -608.671861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.671861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.197620 (E_RNA) where: Base-Base interactions energy: -446.065 where: short stacking energy: -174.228 Base-Backbone interact. energy: -0.296 local terms energy: -162.837469 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -48.628 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: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -591.719007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.719007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.006196 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.000 local terms energy: -155.550788 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -48.537 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -554.693712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.693712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.804344 (E_RNA) where: Base-Base interactions energy: -415.548 where: short stacking energy: -157.338 Base-Backbone interact. energy: 1.840 local terms energy: -141.096028 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -531.353659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.353659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.679929 (E_RNA) where: Base-Base interactions energy: -389.785 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.824 local terms energy: -142.070871 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -517.676461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.676461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.340978 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -143.571 Base-Backbone interact. energy: -0.690 local terms energy: -131.290148 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -518.824201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.824201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.082497 (E_RNA) where: Base-Base interactions energy: -386.475 where: short stacking energy: -140.934 Base-Backbone interact. energy: 7.126 local terms energy: -139.733549 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -38.364 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: 266 Temperature: 1.250000 Total energy: -524.819635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.819635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.463020 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -145.889 Base-Backbone interact. energy: 2.465 local terms energy: -141.677641 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -513.789017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.789017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.542773 (E_RNA) where: Base-Base interactions energy: -382.637 where: short stacking energy: -146.970 Base-Backbone interact. energy: -1.917 local terms energy: -129.988725 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -38.508 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: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -442.881277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.881277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.037138 (E_RNA) where: Base-Base interactions energy: -335.592 where: short stacking energy: -125.115 Base-Backbone interact. energy: -1.137 local terms energy: -119.308740 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 13.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -613.215797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.215797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.003397 (E_RNA) where: Base-Base interactions energy: -451.439 where: short stacking energy: -175.859 Base-Backbone interact. energy: -0.042 local terms energy: -162.522115 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -51.988 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: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -599.106754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.106754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.692716 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.010 local terms energy: -160.014790 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -603.904228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.904228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.969935 (E_RNA) where: Base-Base interactions energy: -449.534 where: short stacking energy: -171.767 Base-Backbone interact. energy: -0.006 local terms energy: -154.429638 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.199 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: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -555.017356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.017356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.323221 (E_RNA) where: Base-Base interactions energy: -408.635 where: short stacking energy: -153.902 Base-Backbone interact. energy: 0.219 local terms energy: -146.907667 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -43.456 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: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -534.311454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.311454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.831694 (E_RNA) where: Base-Base interactions energy: -397.052 where: short stacking energy: -146.265 Base-Backbone interact. energy: -1.360 local terms energy: -136.419853 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -535.437763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.437763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.823357 (E_RNA) where: Base-Base interactions energy: -406.641 where: short stacking energy: -150.566 Base-Backbone interact. energy: 3.245 local terms energy: -132.426594 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -509.728090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.728090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.761265 (E_RNA) where: Base-Base interactions energy: -387.517 where: short stacking energy: -139.182 Base-Backbone interact. energy: 0.022 local terms energy: -126.265445 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -520.689964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.689964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.995594 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -142.029 Base-Backbone interact. energy: 0.634 local terms energy: -134.970921 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -506.223524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.223524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.030102 (E_RNA) where: Base-Base interactions energy: -378.170 where: short stacking energy: -144.501 Base-Backbone interact. energy: -0.230 local terms energy: -128.629963 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -454.984601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.984601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.026729 (E_RNA) where: Base-Base interactions energy: -339.209 where: short stacking energy: -131.130 Base-Backbone interact. energy: -0.910 local terms energy: -121.907423 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 7.042 (S_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: -615.588973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.588973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.942669 (E_RNA) where: Base-Base interactions energy: -453.353 where: short stacking energy: -174.167 Base-Backbone interact. energy: -0.038 local terms energy: -162.551759 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -604.915738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.915738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.354376 (E_RNA) where: Base-Base interactions energy: -447.087 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.052 local terms energy: -158.215732 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -48.729 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: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -554.080612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.080612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.685179 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -156.964 Base-Backbone interact. energy: 0.846 local terms energy: -141.798741 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 0.605 (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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -596.776848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.776848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.530765 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.362 local terms energy: -158.308412 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -543.304177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.304177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.398463 (E_RNA) where: Base-Base interactions energy: -401.954 where: short stacking energy: -155.128 Base-Backbone interact. energy: 2.830 local terms energy: -145.275044 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -528.406067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.406067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.180531 (E_RNA) where: Base-Base interactions energy: -399.931 where: short stacking energy: -147.366 Base-Backbone interact. energy: -2.436 local terms energy: -128.813892 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 2.774 (S_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: 268 Temperature: 1.200000 Total energy: -514.331256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.331256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.107169 (E_RNA) where: Base-Base interactions energy: -375.033 where: short stacking energy: -143.846 Base-Backbone interact. energy: -1.112 local terms energy: -140.961815 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -523.780932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.780932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.756706 (E_RNA) where: Base-Base interactions energy: -389.883 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.684 local terms energy: -135.189510 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -506.469943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.469943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.705171 (E_RNA) where: Base-Base interactions energy: -387.036 where: short stacking energy: -139.298 Base-Backbone interact. energy: 0.412 local terms energy: -120.080690 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -37.718 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: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -453.517850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.517850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.746698 (E_RNA) where: Base-Base interactions energy: -346.203 where: short stacking energy: -123.514 Base-Backbone interact. energy: -2.189 local terms energy: -115.354542 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 10.229 (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: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -619.844958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.844958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.101192 (E_RNA) where: Base-Base interactions energy: -447.195 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.336 local terms energy: -172.569393 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -602.189508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.189508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.052287 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.002 local terms energy: -164.333377 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -558.222426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.222426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.864427 (E_RNA) where: Base-Base interactions energy: -408.327 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.965 local terms energy: -151.475599 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -586.595583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.595583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003535 (E_RNA) where: Base-Base interactions energy: -437.421 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.000 local terms energy: -149.581673 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -547.182215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.182215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.575901 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -153.418 Base-Backbone interact. energy: 2.455 local terms energy: -137.964889 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -531.161076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.161076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.526284 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -156.715 Base-Backbone interact. energy: 1.706 local terms energy: -113.952242 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -539.118473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.118473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.520939 (E_RNA) where: Base-Base interactions energy: -396.805 where: short stacking energy: -146.822 Base-Backbone interact. energy: -1.710 local terms energy: -142.006598 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -518.285404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.285404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.635892 (E_RNA) where: Base-Base interactions energy: -388.446 where: short stacking energy: -144.210 Base-Backbone interact. energy: 0.376 local terms energy: -132.565809 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -525.818849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.818849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.332670 (E_RNA) where: Base-Base interactions energy: -399.207 where: short stacking energy: -145.837 Base-Backbone interact. energy: -1.276 local terms energy: -125.849884 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -466.058300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.058300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.393902 (E_RNA) where: Base-Base interactions energy: -348.816 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.864 local terms energy: -122.714111 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 6.336 (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: 270 Temperature: 0.900000 Total energy: -611.589789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.589789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.943797 (E_RNA) where: Base-Base interactions energy: -449.461 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.413 local terms energy: -164.055143 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -598.443990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.443990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553628 (E_RNA) where: Base-Base interactions energy: -441.403 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.001 local terms energy: -157.149351 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.307 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -603.039133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.039133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.547961 (E_RNA) where: Base-Base interactions energy: -439.675 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.003 local terms energy: -163.870476 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -50.656 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: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -546.765161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.765161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.168698 (E_RNA) where: Base-Base interactions energy: -398.839 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.073 local terms energy: -148.257279 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -39.002 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: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -542.951539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.743176 (E_RNA) where: Base-Base interactions energy: -397.462 where: short stacking energy: -155.021 Base-Backbone interact. energy: 0.960 local terms energy: -147.240946 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -41.649 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: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -540.321768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.321768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.775857 (E_RNA) where: Base-Base interactions energy: -395.872 where: short stacking energy: -149.656 Base-Backbone interact. energy: -0.503 local terms energy: -144.400649 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -38.482 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: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -543.314940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.314940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.554598 (E_RNA) where: Base-Base interactions energy: -400.214 where: short stacking energy: -145.736 Base-Backbone interact. energy: -1.183 local terms energy: -142.157577 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -530.813720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.813720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.289191 (E_RNA) where: Base-Base interactions energy: -397.707 where: short stacking energy: -143.373 Base-Backbone interact. energy: 0.650 local terms energy: -134.232718 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -455.857245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.857245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.546769 (E_RNA) where: Base-Base interactions energy: -347.800 where: short stacking energy: -134.980 Base-Backbone interact. energy: -0.756 local terms energy: -116.990728 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 9.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -524.724865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.724865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.557801 (E_RNA) where: Base-Base interactions energy: -378.530 where: short stacking energy: -138.894 Base-Backbone interact. energy: 0.742 local terms energy: -147.770136 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -42.933 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: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -611.951896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.951896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.096999 (E_RNA) where: Base-Base interactions energy: -444.336 where: short stacking energy: -174.406 Base-Backbone interact. energy: -0.336 local terms energy: -167.442883 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -608.946085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.946085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.385941 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.124 local terms energy: -166.433112 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -595.613017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.613017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.845146 (E_RNA) where: Base-Base interactions energy: -437.682 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.042 local terms energy: -158.121394 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.579 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: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -562.004499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.004499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518310 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -151.887 Base-Backbone interact. energy: -1.179 local terms energy: -143.619336 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -540.473032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.473032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.985222 (E_RNA) where: Base-Base interactions energy: -406.156 where: short stacking energy: -151.901 Base-Backbone interact. energy: 1.424 local terms energy: -136.253194 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -43.533 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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -550.382214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.382214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.883379 (E_RNA) where: Base-Base interactions energy: -417.238 where: short stacking energy: -154.500 Base-Backbone interact. energy: 1.318 local terms energy: -134.963584 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -535.898141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.898141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.418290 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.042 local terms energy: -141.050456 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -520.467202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.467202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.422276 (E_RNA) where: Base-Base interactions energy: -374.226 where: short stacking energy: -130.930 Base-Backbone interact. energy: -0.215 local terms energy: -146.981114 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -38.693 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: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -458.691304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.691304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.729406 (E_RNA) where: Base-Base interactions energy: -339.743 where: short stacking energy: -134.848 Base-Backbone interact. energy: -0.578 local terms energy: -128.408825 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -38.035 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: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -497.859295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.859295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.316625 (E_RNA) where: Base-Base interactions energy: -368.509 where: short stacking energy: -128.939 Base-Backbone interact. energy: 1.031 local terms energy: -130.838117 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -39.401 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: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -612.894810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.894810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.291984 (E_RNA) where: Base-Base interactions energy: -447.845 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.003 local terms energy: -165.443704 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -51.140 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: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -608.958590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.958590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.272762 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.296 local terms energy: -171.740901 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -596.875059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.875059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.508390 (E_RNA) where: Base-Base interactions energy: -439.681 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.002 local terms energy: -157.825222 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.094 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: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -558.589069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.589069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.908962 (E_RNA) where: Base-Base interactions energy: -412.889 where: short stacking energy: -158.439 Base-Backbone interact. energy: 1.992 local terms energy: -148.012460 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -568.615739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.615739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.361095 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.184 local terms energy: -149.415680 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -40.298 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: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -538.975137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.975137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.168706 (E_RNA) where: Base-Base interactions energy: -400.841 where: short stacking energy: -145.387 Base-Backbone interact. energy: 4.842 local terms energy: -143.170285 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -41.341 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: 272 Temperature: 1.200000 Total energy: -510.400392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.400392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.916330 (E_RNA) where: Base-Base interactions energy: -387.171 where: short stacking energy: -138.660 Base-Backbone interact. energy: 1.207 local terms energy: -125.951592 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 1.516 (S_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: 272 Temperature: 1.250000 Total energy: -521.539510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.539510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.660344 (E_RNA) where: Base-Base interactions energy: -386.750 where: short stacking energy: -140.652 Base-Backbone interact. energy: 1.219 local terms energy: -137.944330 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -503.859146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.859146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.369679 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -146.041 Base-Backbone interact. energy: 0.994 local terms energy: -111.257774 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -9.301 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -439.046029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.046029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.125800 (E_RNA) where: Base-Base interactions energy: -315.760 where: short stacking energy: -122.386 Base-Backbone interact. energy: -0.595 local terms energy: -131.771045 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 9.080 (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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -613.954985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.954985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.239204 (E_RNA) where: Base-Base interactions energy: -446.977 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.005 local terms energy: -167.256663 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -49.583 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: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -599.764649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.764649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.404180 (E_RNA) where: Base-Base interactions energy: -442.153 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.028 local terms energy: -158.862562 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.640 (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: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -602.818325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.818325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.047705 (E_RNA) where: Base-Base interactions energy: -444.905 where: short stacking energy: -176.691 Base-Backbone interact. energy: -0.189 local terms energy: -157.953416 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.164 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: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -561.627458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.627458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.813873 (E_RNA) where: Base-Base interactions energy: -416.853 where: short stacking energy: -155.850 Base-Backbone interact. energy: 2.140 local terms energy: -147.101110 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -550.129491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.129491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.492822 (E_RNA) where: Base-Base interactions energy: -407.974 where: short stacking energy: -154.118 Base-Backbone interact. energy: 0.041 local terms energy: -143.172935 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -536.843594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.843594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.800396 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -157.328 Base-Backbone interact. energy: 1.129 local terms energy: -148.644923 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -39.335 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: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -531.297872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.297872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.681402 (E_RNA) where: Base-Base interactions energy: -391.339 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.212 local terms energy: -141.130312 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -500.030694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.030694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.782470 (E_RNA) where: Base-Base interactions energy: -377.938 where: short stacking energy: -144.401 Base-Backbone interact. energy: 3.923 local terms energy: -126.767087 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -34.812 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: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -515.950872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.950872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.144450 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -147.514 Base-Backbone interact. energy: 2.416 local terms energy: -117.830441 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -449.364129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.364129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.960794 (E_RNA) where: Base-Base interactions energy: -330.571 where: short stacking energy: -119.077 Base-Backbone interact. energy: -0.699 local terms energy: -126.691276 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 8.597 (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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -615.443955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.443955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.542668 (E_RNA) where: Base-Base interactions energy: -451.698 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.239 local terms energy: -163.605450 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.720 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: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -604.482350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.482350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.919680 (E_RNA) where: Base-Base interactions energy: -436.617 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.011 local terms energy: -168.291258 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -599.234694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.234694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.332018 (E_RNA) where: Base-Base interactions energy: -448.193 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.003 local terms energy: -151.136329 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -48.295 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: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -564.477828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.753622 (E_RNA) where: Base-Base interactions energy: -414.703 where: short stacking energy: -151.615 Base-Backbone interact. energy: 1.079 local terms energy: -151.129756 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -544.772500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.772500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.139827 (E_RNA) where: Base-Base interactions energy: -403.273 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.725 local terms energy: -141.141218 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -532.288317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.288317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.560547 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -150.126 Base-Backbone interact. energy: 1.062 local terms energy: -142.449351 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 1.272 (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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -557.533768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.533768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.100676 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -144.759 Base-Backbone interact. energy: -1.076 local terms energy: -151.170603 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -506.052293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.052293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.698095 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -142.968 Base-Backbone interact. energy: 4.424 local terms energy: -122.509762 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -36.000 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: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -528.777495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.777495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.753080 (E_RNA) where: Base-Base interactions energy: -392.576 where: short stacking energy: -142.047 Base-Backbone interact. energy: 0.502 local terms energy: -138.678801 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 1.976 (S_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: 274 Temperature: 1.350000 Total energy: -444.629687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.629687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.799191 (E_RNA) where: Base-Base interactions energy: -333.360 where: short stacking energy: -118.461 Base-Backbone interact. energy: -1.062 local terms energy: -115.376786 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -606.779844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.779844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.052466 (E_RNA) where: Base-Base interactions energy: -440.911 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.005 local terms energy: -166.499827 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -607.842106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.842106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.478225 (E_RNA) where: Base-Base interactions energy: -444.745 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.157 local terms energy: -163.576400 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -604.579783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.579783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.792935 (E_RNA) where: Base-Base interactions energy: -441.827 where: short stacking energy: -170.939 Base-Backbone interact. energy: -0.007 local terms energy: -162.958394 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -554.161518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.161518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.942906 (E_RNA) where: Base-Base interactions energy: -416.185 where: short stacking energy: -156.611 Base-Backbone interact. energy: 0.838 local terms energy: -139.596137 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -39.884 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -544.953235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.953235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.074019 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -154.801 Base-Backbone interact. energy: 2.215 local terms energy: -137.629786 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -540.924587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.924587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.597841 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -149.876 Base-Backbone interact. energy: 0.707 local terms energy: -135.467512 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -37.243 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: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -536.918884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.918884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.187325 (E_RNA) where: Base-Base interactions energy: -405.187 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.063 local terms energy: -131.937559 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -535.156820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.156820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.039878 (E_RNA) where: Base-Base interactions energy: -403.365 where: short stacking energy: -145.095 Base-Backbone interact. energy: 0.861 local terms energy: -133.535881 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -487.979880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.979880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.328411 (E_RNA) where: Base-Base interactions energy: -365.610 where: short stacking energy: -139.323 Base-Backbone interact. energy: -0.075 local terms energy: -126.643203 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 4.349 (S_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: 275 Temperature: 1.350000 Total energy: -429.985661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.985661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.435352 (E_RNA) where: Base-Base interactions energy: -329.165 where: short stacking energy: -114.291 Base-Backbone interact. energy: -0.446 local terms energy: -105.824558 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 5.450 (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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -622.987359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.987359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.202933 (E_RNA) where: Base-Base interactions energy: -457.997 where: short stacking energy: -177.452 Base-Backbone interact. energy: -0.244 local terms energy: -164.961625 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -598.061661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.061661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.232145 (E_RNA) where: Base-Base interactions energy: -449.634 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.003 local terms energy: -148.595346 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -599.706428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.706428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.218155 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.003 local terms energy: -165.269347 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -550.542671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.542671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.903513 (E_RNA) where: Base-Base interactions energy: -405.882 where: short stacking energy: -148.557 Base-Backbone interact. energy: -0.500 local terms energy: -144.521685 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -38.361 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: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -540.397183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.397183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.073051 (E_RNA) where: Base-Base interactions energy: -412.138 where: short stacking energy: -154.370 Base-Backbone interact. energy: 4.004 local terms energy: -136.938968 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -551.407321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.407321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.549207 (E_RNA) where: Base-Base interactions energy: -411.342 where: short stacking energy: -151.919 Base-Backbone interact. energy: 1.171 local terms energy: -141.572516 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -538.099843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.099843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.610833 (E_RNA) where: Base-Base interactions energy: -409.518 where: short stacking energy: -145.167 Base-Backbone interact. energy: 2.001 local terms energy: -131.094114 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -38.166 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: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -516.588275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.588275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.528635 (E_RNA) where: Base-Base interactions energy: -385.932 where: short stacking energy: -144.778 Base-Backbone interact. energy: -0.037 local terms energy: -131.558968 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -490.468316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.468316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.797211 (E_RNA) where: Base-Base interactions energy: -377.585 where: short stacking energy: -137.758 Base-Backbone interact. energy: 3.256 local terms energy: -117.468881 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -452.070213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.070213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.325759 (E_RNA) where: Base-Base interactions energy: -326.158 where: short stacking energy: -122.875 Base-Backbone interact. energy: -2.065 local terms energy: -132.102881 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -611.519123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.519123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.943718 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.289 local terms energy: -172.057257 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -602.532697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.532697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.979306 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.001 local terms energy: -167.945082 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -595.246064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769072 (E_RNA) where: Base-Base interactions energy: -447.632 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.008 local terms energy: -148.128488 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -48.037 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: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -565.581893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.581893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.904875 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.379 local terms energy: -151.878706 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -42.677 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: 277 Temperature: 1.100000 Total energy: -547.230318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.230318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669356 (E_RNA) where: Base-Base interactions energy: -407.081 where: short stacking energy: -151.941 Base-Backbone interact. energy: -2.092 local terms energy: -138.496191 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -539.667891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.667891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.326515 (E_RNA) where: Base-Base interactions energy: -406.339 where: short stacking energy: -147.883 Base-Backbone interact. energy: 0.833 local terms energy: -134.821109 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -39.275 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: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -530.674767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.674767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.167561 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.269 local terms energy: -132.894165 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.793 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -502.875070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.875070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.882313 (E_RNA) where: Base-Base interactions energy: -377.537 where: short stacking energy: -135.671 Base-Backbone interact. energy: 3.580 local terms energy: -132.924617 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -515.371875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.371875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.085184 (E_RNA) where: Base-Base interactions energy: -379.611 where: short stacking energy: -142.692 Base-Backbone interact. energy: 0.639 local terms energy: -137.113565 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -448.697965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.697965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.933227 (E_RNA) where: Base-Base interactions energy: -335.443 where: short stacking energy: -129.838 Base-Backbone interact. energy: -1.450 local terms energy: -122.040303 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 10.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -608.068100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.068100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.518320 (E_RNA) where: Base-Base interactions energy: -450.035 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.005 local terms energy: -158.478511 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -610.935277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.935277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.129283 (E_RNA) where: Base-Base interactions energy: -447.005 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.002 local terms energy: -164.122291 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -52.093 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: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -564.274067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.274067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.635140 (E_RNA) where: Base-Base interactions energy: -415.582 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.961 local terms energy: -148.092852 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -41.530 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: 278 Temperature: 1.050000 Total energy: -586.659471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.659471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.033284 (E_RNA) where: Base-Base interactions energy: -428.779 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.004 local terms energy: -158.250355 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -48.500 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: 278 Temperature: 1.100000 Total energy: -549.578863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.578863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.528851 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -152.473 Base-Backbone interact. energy: 1.448 local terms energy: -142.684609 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -532.635383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.635383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.090436 (E_RNA) where: Base-Base interactions energy: -399.162 where: short stacking energy: -142.379 Base-Backbone interact. energy: 3.502 local terms energy: -137.430205 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -537.224680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.224680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.124859 (E_RNA) where: Base-Base interactions energy: -396.150 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.248 local terms energy: -142.727237 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -531.565380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.565380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.127327 (E_RNA) where: Base-Base interactions energy: -391.180 where: short stacking energy: -146.201 Base-Backbone interact. energy: -0.582 local terms energy: -140.365240 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -41.540 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -524.143395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.143395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.585478 (E_RNA) where: Base-Base interactions energy: -384.838 where: short stacking energy: -143.387 Base-Backbone interact. energy: -0.210 local terms energy: -139.536702 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -455.087695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.087695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.677281 (E_RNA) where: Base-Base interactions energy: -340.888 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.680 local terms energy: -123.110146 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 9.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -605.893242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.893242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.065489 (E_RNA) where: Base-Base interactions energy: -451.482 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.005 local terms energy: -154.578622 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -601.982781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.982781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.998359 (E_RNA) where: Base-Base interactions energy: -442.840 where: short stacking energy: -172.410 Base-Backbone interact. energy: -0.004 local terms energy: -159.154655 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -556.535765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.535765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.086122 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -149.669 Base-Backbone interact. energy: -0.235 local terms energy: -151.765970 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -42.613 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: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -588.135235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.135235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565508 (E_RNA) where: Base-Base interactions energy: -428.181 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.001 local terms energy: -160.383507 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -537.244401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.244401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.701869 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.599 local terms energy: -129.006612 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 1.457 (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: 279 Temperature: 1.150000 Total energy: -518.822595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.822595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.558231 (E_RNA) where: Base-Base interactions energy: -391.774 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.144 local terms energy: -128.677487 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -528.134606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.134606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.985164 (E_RNA) where: Base-Base interactions energy: -391.773 where: short stacking energy: -147.533 Base-Backbone interact. energy: 3.253 local terms energy: -140.465141 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -41.909 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: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -526.325575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.325575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.729285 (E_RNA) where: Base-Base interactions energy: -387.044 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.344 local terms energy: -139.340529 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -41.991 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -507.183477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.183477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.473358 (E_RNA) where: Base-Base interactions energy: -382.975 where: short stacking energy: -141.055 Base-Backbone interact. energy: -1.295 local terms energy: -128.575703 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -466.718813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.718813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.484753 (E_RNA) where: Base-Base interactions energy: -347.656 where: short stacking energy: -130.426 Base-Backbone interact. energy: -1.525 local terms energy: -126.303776 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -608.610658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.610658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.186463 (E_RNA) where: Base-Base interactions energy: -442.563 where: short stacking energy: -172.356 Base-Backbone interact. energy: -0.007 local terms energy: -166.616323 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -49.511 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: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -616.917724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.917724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.255463 (E_RNA) where: Base-Base interactions energy: -445.693 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.002 local terms energy: -171.732635 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -602.665166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.665166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.779914 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.239 local terms energy: -162.157709 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -555.496009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.496009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.980803 (E_RNA) where: Base-Base interactions energy: -415.319 where: short stacking energy: -153.484 Base-Backbone interact. energy: -1.301 local terms energy: -139.360253 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -550.546698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.546698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.370128 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -152.927 Base-Backbone interact. energy: 3.338 local terms energy: -139.778745 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -532.271807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.271807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.479887 (E_RNA) where: Base-Base interactions energy: -389.515 where: short stacking energy: -139.611 Base-Backbone interact. energy: -0.625 local terms energy: -144.339683 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -543.135923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.135923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.752247 (E_RNA) where: Base-Base interactions energy: -409.618 where: short stacking energy: -152.105 Base-Backbone interact. energy: 2.925 local terms energy: -137.058785 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -40.616 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: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -531.137823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.137823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.915656 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -153.174 Base-Backbone interact. energy: 0.245 local terms energy: -126.694212 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -41.255 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: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -463.498498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.498498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.764911 (E_RNA) where: Base-Base interactions energy: -345.648 where: short stacking energy: -138.021 Base-Backbone interact. energy: 1.798 local terms energy: -128.914808 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 9.266 (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: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -504.383254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.383254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.867624 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.287 local terms energy: -112.403142 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -612.762802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.762802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.186383 (E_RNA) where: Base-Base interactions energy: -450.147 where: short stacking energy: -178.840 Base-Backbone interact. energy: -0.001 local terms energy: -163.038363 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.599 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: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -599.784322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.784322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.915639 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.003 local terms energy: -163.309523 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -603.862987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.862987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.916754 (E_RNA) where: Base-Base interactions energy: -449.341 where: short stacking energy: -175.179 Base-Backbone interact. energy: -0.257 local terms energy: -154.318018 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -51.318 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: 281 Temperature: 1.050000 Total energy: -551.864762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.864762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.221733 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.579 local terms energy: -149.611652 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -555.308452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.308452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.593802 (E_RNA) where: Base-Base interactions energy: -402.119 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.903 local terms energy: -152.571706 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -41.727 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: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -529.989547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.989547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.422291 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -145.387 Base-Backbone interact. energy: 1.482 local terms energy: -144.414576 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -531.049742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.049742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.756924 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -153.648 Base-Backbone interact. energy: 0.227 local terms energy: -141.205738 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -542.125152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.125152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.672752 (E_RNA) where: Base-Base interactions energy: -394.657 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.075 local terms energy: -147.940858 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -466.722333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.722333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.772933 (E_RNA) where: Base-Base interactions energy: -347.290 where: short stacking energy: -133.719 Base-Backbone interact. energy: -1.115 local terms energy: -130.367410 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 12.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -496.788262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.788262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.253722 (E_RNA) where: Base-Base interactions energy: -368.739 where: short stacking energy: -140.859 Base-Backbone interact. energy: -0.073 local terms energy: -132.943157 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -610.612846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.612846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.612991 (E_RNA) where: Base-Base interactions energy: -452.441 where: short stacking energy: -174.247 Base-Backbone interact. energy: -0.122 local terms energy: -158.393864 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -615.827865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.827865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.965898 (E_RNA) where: Base-Base interactions energy: -448.194 where: short stacking energy: -174.449 Base-Backbone interact. energy: -0.000 local terms energy: -167.771772 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -601.165027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.165027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.574010 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.292 local terms energy: -164.719759 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -52.514 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: 282 Temperature: 1.050000 Total energy: -542.331664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.331664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.519260 (E_RNA) where: Base-Base interactions energy: -403.289 where: short stacking energy: -152.267 Base-Backbone interact. energy: -1.856 local terms energy: -137.812341 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.188 (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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -555.614318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.614318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.299753 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -155.153 Base-Backbone interact. energy: -1.006 local terms energy: -145.039870 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -42.586 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: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -526.384215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.384215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.367056 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -145.072 Base-Backbone interact. energy: 2.063 local terms energy: -138.593603 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -537.438521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.438521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.107914 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.395 local terms energy: -137.948224 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -531.846227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.846227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.487839 (E_RNA) where: Base-Base interactions energy: -402.687 where: short stacking energy: -148.459 Base-Backbone interact. energy: 1.886 local terms energy: -131.687058 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -507.169072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.169072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.039884 (E_RNA) where: Base-Base interactions energy: -370.310 where: short stacking energy: -141.212 Base-Backbone interact. energy: 0.157 local terms energy: -138.258550 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -446.568196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.568196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.906868 (E_RNA) where: Base-Base interactions energy: -344.579 where: short stacking energy: -125.061 Base-Backbone interact. energy: 3.426 local terms energy: -112.753652 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 7.339 (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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -616.953093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.953093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.132807 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -173.421 Base-Backbone interact. energy: -0.000 local terms energy: -172.410569 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -604.476007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.476007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.926498 (E_RNA) where: Base-Base interactions energy: -441.666 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.000 local terms energy: -163.260404 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -50.476 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: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -593.979257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.979257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.238190 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.017 local terms energy: -156.274317 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -553.612427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.612427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.451613 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -154.892 Base-Backbone interact. energy: 2.809 local terms energy: -141.493080 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.839 (S_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: 283 Temperature: 1.100000 Total energy: -536.948493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.948493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.873358 (E_RNA) where: Base-Base interactions energy: -398.287 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.855 local terms energy: -138.731013 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -539.819860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.819860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.783990 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.224 local terms energy: -140.496507 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.964 (S_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: 283 Temperature: 1.200000 Total energy: -538.377112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.377112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.961000 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.165 local terms energy: -133.310081 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -40.668 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -528.266960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.266960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.329644 (E_RNA) where: Base-Base interactions energy: -392.151 where: short stacking energy: -139.049 Base-Backbone interact. energy: 1.597 local terms energy: -138.775605 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -493.845719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.845719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.399238 (E_RNA) where: Base-Base interactions energy: -382.398 where: short stacking energy: -135.746 Base-Backbone interact. energy: -0.146 local terms energy: -111.855374 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -438.403681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.403681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.818835 (E_RNA) where: Base-Base interactions energy: -322.077 where: short stacking energy: -126.488 Base-Backbone interact. energy: -1.445 local terms energy: -124.296944 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 9.415 (S_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: 284 Temperature: 0.900000 Total energy: -613.384814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.384814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.710674 (E_RNA) where: Base-Base interactions energy: -448.545 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.042 local terms energy: -165.123875 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -50.402 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -610.921132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.921132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.000848 (E_RNA) where: Base-Base interactions energy: -449.903 where: short stacking energy: -173.952 Base-Backbone interact. energy: -0.004 local terms energy: -161.094066 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -602.188108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.188108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.503256 (E_RNA) where: Base-Base interactions energy: -442.635 where: short stacking energy: -176.126 Base-Backbone interact. energy: -0.841 local terms energy: -159.027112 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -51.518 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: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -545.967604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.967604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.404488 (E_RNA) where: Base-Base interactions energy: -406.944 where: short stacking energy: -155.044 Base-Backbone interact. energy: 3.014 local terms energy: -142.473941 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -40.067 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: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -542.537455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.537455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718313 (E_RNA) where: Base-Base interactions energy: -402.943 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.053 local terms energy: -140.722506 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -543.577962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.577962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.581737 (E_RNA) where: Base-Base interactions energy: -408.650 where: short stacking energy: -144.074 Base-Backbone interact. energy: -1.775 local terms energy: -134.157252 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 1.004 (S_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: 284 Temperature: 1.200000 Total energy: -539.822420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.822420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.012041 (E_RNA) where: Base-Base interactions energy: -410.880 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.107 local terms energy: -130.025567 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -531.220573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.220573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.436477 (E_RNA) where: Base-Base interactions energy: -404.373 where: short stacking energy: -149.258 Base-Backbone interact. energy: 5.736 local terms energy: -132.799254 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -40.804 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -425.033857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.033857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.171867 (E_RNA) where: Base-Base interactions energy: -300.312 where: short stacking energy: -111.337 Base-Backbone interact. energy: -0.483 local terms energy: -135.376404 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 11.138 (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: 284 Temperature: 1.350000 Total energy: -481.919717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.919717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.420609 (E_RNA) where: Base-Base interactions energy: -376.224 where: short stacking energy: -134.039 Base-Backbone interact. energy: 1.653 local terms energy: -111.947408 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -618.425160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.425160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.649284 (E_RNA) where: Base-Base interactions energy: -449.057 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.001 local terms energy: -169.591321 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -617.745106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.745106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.836477 (E_RNA) where: Base-Base interactions energy: -448.221 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.000 local terms energy: -169.614947 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -610.063512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.063512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.231941 (E_RNA) where: Base-Base interactions energy: -450.846 where: short stacking energy: -175.166 Base-Backbone interact. energy: -0.002 local terms energy: -161.989383 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -549.188926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.188926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.983322 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -154.004 Base-Backbone interact. energy: 4.434 local terms energy: -150.062420 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 2.794 (S_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: 285 Temperature: 1.100000 Total energy: -539.088549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.088549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.381535 (E_RNA) where: Base-Base interactions energy: -397.500 where: short stacking energy: -145.467 Base-Backbone interact. energy: 2.862 local terms energy: -145.743702 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -41.691 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: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -533.097303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.097303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.324550 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -148.109 Base-Backbone interact. energy: -0.253 local terms energy: -137.635210 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -545.376227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.376227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.338194 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -143.578 Base-Backbone interact. energy: -1.219 local terms energy: -148.108614 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -517.983696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.983696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.947632 (E_RNA) where: Base-Base interactions energy: -383.245 where: short stacking energy: -142.920 Base-Backbone interact. energy: 3.110 local terms energy: -138.812010 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 0.964 (S_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: 285 Temperature: 1.300000 Total energy: -452.208113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.208113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.698580 (E_RNA) where: Base-Base interactions energy: -339.598 where: short stacking energy: -128.269 Base-Backbone interact. energy: -0.096 local terms energy: -122.004333 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 9.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -485.528892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.528892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.508830 (E_RNA) where: Base-Base interactions energy: -368.376 where: short stacking energy: -139.020 Base-Backbone interact. energy: 0.517 local terms energy: -119.649486 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -608.139309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.139309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.683693 (E_RNA) where: Base-Base interactions energy: -444.082 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.001 local terms energy: -164.601046 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.867 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: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -609.390040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.390040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.558239 (E_RNA) where: Base-Base interactions energy: -447.543 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.000 local terms energy: -162.015366 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -601.571432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.571432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.724639 (E_RNA) where: Base-Base interactions energy: -440.216 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.165 local terms energy: -162.307329 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -549.335722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.335722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.678171 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.620 local terms energy: -136.617051 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -528.749459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.749459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.549722 (E_RNA) where: Base-Base interactions energy: -385.223 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.076 local terms energy: -145.251292 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 1.800 (S_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: 286 Temperature: 1.150000 Total energy: -531.154239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.154239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.894411 (E_RNA) where: Base-Base interactions energy: -390.663 where: short stacking energy: -146.964 Base-Backbone interact. energy: -1.286 local terms energy: -144.945569 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -539.483495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.483495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.672710 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -149.609 Base-Backbone interact. energy: 0.117 local terms energy: -140.047889 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -513.275661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.275661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.952115 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.744 local terms energy: -118.408467 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -489.937470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.937470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.659569 (E_RNA) where: Base-Base interactions energy: -375.662 where: short stacking energy: -130.113 Base-Backbone interact. energy: 2.017 local terms energy: -117.014459 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -429.196496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.196496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.239386 (E_RNA) where: Base-Base interactions energy: -321.907 where: short stacking energy: -120.863 Base-Backbone interact. energy: 0.445 local terms energy: -114.715560 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -613.907386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.907386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.180003 (E_RNA) where: Base-Base interactions energy: -449.928 where: short stacking energy: -176.352 Base-Backbone interact. energy: -0.213 local terms energy: -164.038479 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -605.002857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.002857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.196514 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.001 local terms energy: -169.684409 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -603.857223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.857223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.140563 (E_RNA) where: Base-Base interactions energy: -452.511 where: short stacking energy: -177.848 Base-Backbone interact. energy: -0.002 local terms energy: -151.627847 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -538.482055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.482055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.885858 (E_RNA) where: Base-Base interactions energy: -390.065 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.250 local terms energy: -149.570627 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -545.287491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.287491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.725797 (E_RNA) where: Base-Base interactions energy: -413.697 where: short stacking energy: -150.187 Base-Backbone interact. energy: -1.184 local terms energy: -132.208568 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -532.496181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.496181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.012720 (E_RNA) where: Base-Base interactions energy: -404.436 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.616 local terms energy: -130.960401 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -36.731 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: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -533.624088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.624088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.825202 (E_RNA) where: Base-Base interactions energy: -394.597 where: short stacking energy: -145.493 Base-Backbone interact. energy: -0.783 local terms energy: -140.445566 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -38.782 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: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -496.551905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.551905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.717504 (E_RNA) where: Base-Base interactions energy: -376.611 where: short stacking energy: -129.049 Base-Backbone interact. energy: 2.692 local terms energy: -124.972883 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 2.166 (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: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -507.460685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.460685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.133305 (E_RNA) where: Base-Base interactions energy: -376.901 where: short stacking energy: -138.774 Base-Backbone interact. energy: -0.673 local terms energy: -134.559463 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -442.740676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.740676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.037591 (E_RNA) where: Base-Base interactions energy: -332.055 where: short stacking energy: -116.523 Base-Backbone interact. energy: -1.255 local terms energy: -118.727603 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -615.091610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.091610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.250878 (E_RNA) where: Base-Base interactions energy: -447.080 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.001 local terms energy: -168.170845 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -597.811127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.811127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.315200 (E_RNA) where: Base-Base interactions energy: -434.513 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.033 local terms energy: -163.769296 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -48.680 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: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -604.707305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.707305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.887635 (E_RNA) where: Base-Base interactions energy: -434.722 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.002 local terms energy: -170.163196 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -554.154361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.154361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.456627 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.299 local terms energy: -138.453202 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -39.383 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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -542.695264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.695264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.929416 (E_RNA) where: Base-Base interactions energy: -404.501 where: short stacking energy: -146.901 Base-Backbone interact. energy: -0.875 local terms energy: -140.553756 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 3.234 (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: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -545.587959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.587959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.925356 (E_RNA) where: Base-Base interactions energy: -413.800 where: short stacking energy: -154.248 Base-Backbone interact. energy: 2.195 local terms energy: -134.644920 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.337 (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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -517.626476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.626476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.908431 (E_RNA) where: Base-Base interactions energy: -383.789 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.396 local terms energy: -134.723669 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 1.282 (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: 288 Temperature: 1.250000 Total energy: -529.380262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.380262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.008046 (E_RNA) where: Base-Base interactions energy: -391.283 where: short stacking energy: -143.033 Base-Backbone interact. energy: 0.040 local terms energy: -141.764900 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -457.684085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.684085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.047488 (E_RNA) where: Base-Base interactions energy: -345.485 where: short stacking energy: -127.174 Base-Backbone interact. energy: -1.297 local terms energy: -118.265878 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -490.443096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.443096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.224675 (E_RNA) where: Base-Base interactions energy: -374.346 where: short stacking energy: -135.317 Base-Backbone interact. energy: -0.571 local terms energy: -119.307348 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -598.931550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.931550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.085469 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.123 local terms energy: -156.462951 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.406 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -609.900766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.900766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.963977 (E_RNA) where: Base-Base interactions energy: -448.756 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.001 local terms energy: -161.207317 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -593.827840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.827840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.165900 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.002 local terms energy: -163.144966 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -555.442349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.442349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.793125 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -155.512 Base-Backbone interact. energy: 3.277 local terms energy: -145.391207 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -549.803156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.803156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.655145 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.129 local terms energy: -147.916709 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -543.509666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.509666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.887459 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -150.171 Base-Backbone interact. energy: 3.134 local terms energy: -136.816146 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -504.627461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.627461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.222709 (E_RNA) where: Base-Base interactions energy: -373.587 where: short stacking energy: -141.655 Base-Backbone interact. energy: 1.174 local terms energy: -134.809025 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -515.475522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.475522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.127004 (E_RNA) where: Base-Base interactions energy: -390.627 where: short stacking energy: -144.395 Base-Backbone interact. energy: 5.364 local terms energy: -130.864147 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -35.772 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: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -465.271294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.271294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.909592 (E_RNA) where: Base-Base interactions energy: -356.242 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.779 local terms energy: -117.888259 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 9.638 (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: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -491.515227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.515227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.423043 (E_RNA) where: Base-Base interactions energy: -366.072 where: short stacking energy: -134.317 Base-Backbone interact. energy: -0.136 local terms energy: -126.966912 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -607.335657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.335657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.624475 (E_RNA) where: Base-Base interactions energy: -442.575 where: short stacking energy: -177.718 Base-Backbone interact. energy: -0.003 local terms energy: -165.047405 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.540 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: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -606.974862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.974862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.513119 (E_RNA) where: Base-Base interactions energy: -441.160 where: short stacking energy: -172.383 Base-Backbone interact. energy: -0.866 local terms energy: -165.486946 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -598.212150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.212150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384224 (E_RNA) where: Base-Base interactions energy: -435.783 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.002 local terms energy: -162.874942 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.172 (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: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -552.019652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.019652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.115095 (E_RNA) where: Base-Base interactions energy: -407.989 where: short stacking energy: -149.371 Base-Backbone interact. energy: 2.222 local terms energy: -147.348325 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -549.559148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.559148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.229368 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.004 local terms energy: -142.246620 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -44.368 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: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -553.286548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.286548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222704 (E_RNA) where: Base-Base interactions energy: -405.078 where: short stacking energy: -155.230 Base-Backbone interact. energy: -1.256 local terms energy: -147.888544 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -42.164 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -525.009255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.009255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.483236 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -144.440 Base-Backbone interact. energy: 0.911 local terms energy: -128.945997 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -507.599361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.599361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.257059 (E_RNA) where: Base-Base interactions energy: -376.131 where: short stacking energy: -141.536 Base-Backbone interact. energy: 2.591 local terms energy: -135.717192 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -40.844 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: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -459.885322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.885322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.753560 (E_RNA) where: Base-Base interactions energy: -344.142 where: short stacking energy: -134.026 Base-Backbone interact. energy: -1.463 local terms energy: -123.148386 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -491.843594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.843594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.428226 (E_RNA) where: Base-Base interactions energy: -373.616 where: short stacking energy: -133.581 Base-Backbone interact. energy: -1.016 local terms energy: -117.796189 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -604.609993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.609993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.953726 (E_RNA) where: Base-Base interactions energy: -444.103 where: short stacking energy: -173.655 Base-Backbone interact. energy: -0.006 local terms energy: -163.042803 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -610.096400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.096400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191034 (E_RNA) where: Base-Base interactions energy: -454.724 where: short stacking energy: -175.292 Base-Backbone interact. energy: -0.122 local terms energy: -155.344880 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -602.550750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.550750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.024157 (E_RNA) where: Base-Base interactions energy: -448.014 where: short stacking energy: -172.214 Base-Backbone interact. energy: -0.000 local terms energy: -155.009907 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -582.832089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327827 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.003 local terms energy: -147.825026 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -47.628 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: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -554.788280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.788280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.954248 (E_RNA) where: Base-Base interactions energy: -414.016 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.246 local terms energy: -141.692157 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -524.874554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.874554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.449238 (E_RNA) where: Base-Base interactions energy: -393.727 where: short stacking energy: -142.530 Base-Backbone interact. energy: -0.186 local terms energy: -131.536583 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -519.858239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.858239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.948864 (E_RNA) where: Base-Base interactions energy: -380.047 where: short stacking energy: -141.905 Base-Backbone interact. energy: 0.842 local terms energy: -142.972582 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -517.462068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.462068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.858562 (E_RNA) where: Base-Base interactions energy: -384.252 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.370 local terms energy: -134.235907 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -453.685090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.685090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.757333 (E_RNA) where: Base-Base interactions energy: -323.230 where: short stacking energy: -129.200 Base-Backbone interact. energy: -0.513 local terms energy: -137.014268 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -493.857418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.857418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.927186 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -143.863 Base-Backbone interact. energy: -1.266 local terms energy: -123.187256 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -611.133780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.133780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.367816 (E_RNA) where: Base-Base interactions energy: -444.334 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.001 local terms energy: -167.675623 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -603.065996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.065996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.314974 (E_RNA) where: Base-Base interactions energy: -447.892 where: short stacking energy: -173.516 Base-Backbone interact. energy: -0.240 local terms energy: -155.182523 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -600.626029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.626029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.955256 (E_RNA) where: Base-Base interactions energy: -438.934 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.238 local terms energy: -161.783293 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.054 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: 292 Temperature: 1.050000 Total energy: -586.566593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.566593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.685092 (E_RNA) where: Base-Base interactions energy: -439.924 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.012 local terms energy: -146.748586 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.484 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: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -548.316801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.316801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.152162 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -160.063 Base-Backbone interact. energy: 2.361 local terms energy: -147.975470 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -44.049 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: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -533.394222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.394222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.239000 (E_RNA) where: Base-Base interactions energy: -399.428 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.071 local terms energy: -134.740355 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -517.517237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.517237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.366004 (E_RNA) where: Base-Base interactions energy: -388.739 where: short stacking energy: -145.304 Base-Backbone interact. energy: 6.300 local terms energy: -137.927347 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -41.486 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: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -533.487336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.487336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.861921 (E_RNA) where: Base-Base interactions energy: -399.063 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.983 local terms energy: -134.181086 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -488.240674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.240674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.570269 (E_RNA) where: Base-Base interactions energy: -370.531 where: short stacking energy: -130.835 Base-Backbone interact. energy: -0.516 local terms energy: -121.522801 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 4.330 (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: 292 Temperature: 1.350000 Total energy: -447.920091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.920091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.651198 (E_RNA) where: Base-Base interactions energy: -336.310 where: short stacking energy: -127.736 Base-Backbone interact. energy: -1.466 local terms energy: -120.875840 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 10.731 (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: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -617.562895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.562895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.687573 (E_RNA) where: Base-Base interactions energy: -446.988 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.002 local terms energy: -170.697118 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -601.112191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.112191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.200097 (E_RNA) where: Base-Base interactions energy: -444.646 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.001 local terms energy: -156.552343 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -603.825859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.825859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.864837 (E_RNA) where: Base-Base interactions energy: -443.420 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.002 local terms energy: -160.442429 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.485 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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -589.130837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.130837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416595 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.157 local terms energy: -155.857203 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -554.782237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.782237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.386620 (E_RNA) where: Base-Base interactions energy: -408.528 where: short stacking energy: -157.522 Base-Backbone interact. energy: -1.614 local terms energy: -146.244898 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -39.075 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: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -521.372258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.372258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.786456 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -145.346 Base-Backbone interact. energy: 1.560 local terms energy: -135.207370 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -525.555503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.555503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.590397 (E_RNA) where: Base-Base interactions energy: -390.680 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.324 local terms energy: -138.586969 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 4.035 (S_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: 293 Temperature: 1.250000 Total energy: -524.710089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.710089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.913959 (E_RNA) where: Base-Base interactions energy: -392.484 where: short stacking energy: -154.514 Base-Backbone interact. energy: -1.300 local terms energy: -132.130015 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 1.204 (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: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -514.516419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.516419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.084079 (E_RNA) where: Base-Base interactions energy: -386.912 where: short stacking energy: -144.555 Base-Backbone interact. energy: 3.112 local terms energy: -131.283925 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -39.443 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -450.157660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.157660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.723159 (E_RNA) where: Base-Base interactions energy: -342.014 where: short stacking energy: -125.216 Base-Backbone interact. energy: 4.202 local terms energy: -120.910355 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 8.565 (S_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: -617.436524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.436524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.524360 (E_RNA) where: Base-Base interactions energy: -447.783 where: short stacking energy: -175.378 Base-Backbone interact. energy: -0.241 local terms energy: -169.500466 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -597.825547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.825547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.191921 (E_RNA) where: Base-Base interactions energy: -438.759 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.005 local terms energy: -159.428744 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -52.364 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: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -597.910826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.910826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.376440 (E_RNA) where: Base-Base interactions energy: -437.858 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.071 local terms energy: -160.447283 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -52.309 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: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -601.786207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.786207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.103625 (E_RNA) where: Base-Base interactions energy: -441.751 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.239 local terms energy: -160.114578 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -549.804660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.804660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.940536 (E_RNA) where: Base-Base interactions energy: -393.192 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.745 local terms energy: -157.004068 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 1.136 (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: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -525.220224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.220224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.913182 (E_RNA) where: Base-Base interactions energy: -392.372 where: short stacking energy: -146.219 Base-Backbone interact. energy: -0.447 local terms energy: -133.094355 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -36.236 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: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -520.031200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.031200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.253191 (E_RNA) where: Base-Base interactions energy: -389.611 where: short stacking energy: -141.660 Base-Backbone interact. energy: -0.836 local terms energy: -130.828680 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -506.608882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.608882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.377807 (E_RNA) where: Base-Base interactions energy: -372.190 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.107 local terms energy: -135.080894 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -450.629304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.629304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.391106 (E_RNA) where: Base-Base interactions energy: -324.578 where: short stacking energy: -120.954 Base-Backbone interact. energy: -1.101 local terms energy: -130.711776 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -492.382738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.382738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.843227 (E_RNA) where: Base-Base interactions energy: -370.190 where: short stacking energy: -134.633 Base-Backbone interact. energy: 2.594 local terms energy: -130.247359 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -614.495962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.495962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.781277 (E_RNA) where: Base-Base interactions energy: -447.226 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.001 local terms energy: -167.555179 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -610.168744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.168744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.388210 (E_RNA) where: Base-Base interactions energy: -454.131 where: short stacking energy: -173.860 Base-Backbone interact. energy: -0.000 local terms energy: -156.256459 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -597.674721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.674721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.842780 (E_RNA) where: Base-Base interactions energy: -441.134 where: short stacking energy: -168.339 Base-Backbone interact. energy: 0.490 local terms energy: -157.198865 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -601.214794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.214794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.540236 (E_RNA) where: Base-Base interactions energy: -446.178 where: short stacking energy: -175.942 Base-Backbone interact. energy: -0.289 local terms energy: -155.073109 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -51.837 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: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -549.145288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.145288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.869090 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.535 local terms energy: -138.442193 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -549.411825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.411825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.928978 (E_RNA) where: Base-Base interactions energy: -406.015 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.711 local terms energy: -143.638842 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -526.634937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.634937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.930058 (E_RNA) where: Base-Base interactions energy: -391.627 where: short stacking energy: -146.926 Base-Backbone interact. energy: 5.526 local terms energy: -140.828688 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -36.771 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: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -528.125863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.125863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.892575 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -144.696 Base-Backbone interact. energy: 0.885 local terms energy: -135.716065 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -458.622175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.622175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.117548 (E_RNA) where: Base-Base interactions energy: -337.112 where: short stacking energy: -129.644 Base-Backbone interact. energy: -1.316 local terms energy: -132.689857 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 12.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -479.465564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.465564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.169611 (E_RNA) where: Base-Base interactions energy: -362.214 where: short stacking energy: -138.732 Base-Backbone interact. energy: -0.465 local terms energy: -118.490612 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 1.704 (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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -623.417454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.417454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.459033 (E_RNA) where: Base-Base interactions energy: -450.018 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.000 local terms energy: -173.440360 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -607.580458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.051933 (E_RNA) where: Base-Base interactions energy: -441.619 where: short stacking energy: -166.803 Base-Backbone interact. energy: 1.563 local terms energy: -167.996218 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.416 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: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -605.527866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.527866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.835635 (E_RNA) where: Base-Base interactions energy: -444.322 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.477 local terms energy: -161.036180 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -51.069 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: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -601.656651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.656651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.181593 (E_RNA) where: Base-Base interactions energy: -445.283 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.431 local terms energy: -156.466827 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -47.603 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -547.173035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.173035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.783718 (E_RNA) where: Base-Base interactions energy: -406.933 where: short stacking energy: -154.399 Base-Backbone interact. energy: 1.269 local terms energy: -142.750420 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -541.048499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.048499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.774702 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -148.927 Base-Backbone interact. energy: 1.780 local terms energy: -137.788410 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -40.483 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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -522.106886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.106886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.172282 (E_RNA) where: Base-Base interactions energy: -385.488 where: short stacking energy: -143.646 Base-Backbone interact. energy: 1.042 local terms energy: -138.726660 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -516.332168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.332168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.049479 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -140.027 Base-Backbone interact. energy: -1.920 local terms energy: -132.463217 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 3.717 (S_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: 296 Temperature: 1.300000 Total energy: -503.103579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.103579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.423760 (E_RNA) where: Base-Base interactions energy: -365.007 where: short stacking energy: -130.517 Base-Backbone interact. energy: -0.707 local terms energy: -138.709948 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -460.464302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.464302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.498247 (E_RNA) where: Base-Base interactions energy: -346.902 where: short stacking energy: -132.049 Base-Backbone interact. energy: -1.550 local terms energy: -117.046809 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -618.179853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.179853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.429368 (E_RNA) where: Base-Base interactions energy: -455.444 where: short stacking energy: -175.918 Base-Backbone interact. energy: -0.157 local terms energy: -162.828580 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -51.084 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -608.613297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.613297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.067505 (E_RNA) where: Base-Base interactions energy: -443.125 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.001 local terms energy: -165.941544 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.695 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: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -598.344555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.344555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.505631 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.001 local terms energy: -154.530652 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.969 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -591.617364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.617364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.816106 (E_RNA) where: Base-Base interactions energy: -436.299 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.638 local terms energy: -154.879193 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -550.403950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.403950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011454 (E_RNA) where: Base-Base interactions energy: -409.519 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.450 local terms energy: -141.818976 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -525.265473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.265473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.728469 (E_RNA) where: Base-Base interactions energy: -400.817 where: short stacking energy: -146.668 Base-Backbone interact. energy: 1.339 local terms energy: -126.250062 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -534.496688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.496688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.160769 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -148.041 Base-Backbone interact. energy: 1.768 local terms energy: -143.875713 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -518.807153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.807153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.307145 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -149.253 Base-Backbone interact. energy: -1.429 local terms energy: -123.720518 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -502.434863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.434863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.037886 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -149.343 Base-Backbone interact. energy: 1.018 local terms energy: -115.787920 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -460.198823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.198823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.230301 (E_RNA) where: Base-Base interactions energy: -342.756 where: short stacking energy: -127.191 Base-Backbone interact. energy: -1.072 local terms energy: -122.402587 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -610.615564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.615564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.889254 (E_RNA) where: Base-Base interactions energy: -443.365 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.000 local terms energy: -167.523862 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -50.888 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -615.133133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.133133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.864082 (E_RNA) where: Base-Base interactions energy: -445.915 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.042 local terms energy: -169.907819 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.833 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: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -593.105961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.105961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434264 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.005 local terms energy: -158.644295 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -602.612221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.612221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.658823 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -168.549 Base-Backbone interact. energy: -0.000 local terms energy: -164.289490 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -50.957 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: 298 Temperature: 1.100000 Total energy: -540.955297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.955297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.141565 (E_RNA) where: Base-Base interactions energy: -400.213 where: short stacking energy: -149.998 Base-Backbone interact. energy: 0.629 local terms energy: -142.558048 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -38.461 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: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -555.473781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.473781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.951537 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -154.853 Base-Backbone interact. energy: 0.966 local terms energy: -142.216374 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -523.567317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.567317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.152037 (E_RNA) where: Base-Base interactions energy: -396.285 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.635 local terms energy: -127.232789 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -528.545035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.545035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.336255 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -144.025 Base-Backbone interact. energy: -1.402 local terms energy: -147.839382 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -515.127366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.127366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.323073 (E_RNA) where: Base-Base interactions energy: -375.094 where: short stacking energy: -143.575 Base-Backbone interact. energy: 2.006 local terms energy: -143.235752 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -432.007970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.007970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.855778 (E_RNA) where: Base-Base interactions energy: -335.847 where: short stacking energy: -131.389 Base-Backbone interact. energy: -1.241 local terms energy: -101.768023 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -610.029540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.029540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.590595 (E_RNA) where: Base-Base interactions energy: -447.860 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.020 local terms energy: -162.710494 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.798 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -601.479196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.479196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.760318 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -173.482 Base-Backbone interact. energy: -0.001 local terms energy: -163.800779 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -607.513548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.513548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.867735 (E_RNA) where: Base-Base interactions energy: -449.164 where: short stacking energy: -175.111 Base-Backbone interact. energy: -0.001 local terms energy: -158.702017 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -50.929 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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -596.047104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.047104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.109227 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.290 local terms energy: -155.554086 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -534.587097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.587097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.298911 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -143.856 Base-Backbone interact. energy: 0.701 local terms energy: -141.303441 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -544.688777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.688777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.244916 (E_RNA) where: Base-Base interactions energy: -403.859 where: short stacking energy: -151.006 Base-Backbone interact. energy: 1.793 local terms energy: -143.179740 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -40.647 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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -533.042036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.042036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.738952 (E_RNA) where: Base-Base interactions energy: -400.960 where: short stacking energy: -148.624 Base-Backbone interact. energy: -1.081 local terms energy: -133.746156 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -536.225976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.225976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.705871 (E_RNA) where: Base-Base interactions energy: -402.770 where: short stacking energy: -158.326 Base-Backbone interact. energy: 0.155 local terms energy: -134.348695 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.480 (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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -506.494727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.494727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.188194 (E_RNA) where: Base-Base interactions energy: -383.421 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.115 local terms energy: -125.651643 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -444.534031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.534031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.250787 (E_RNA) where: Base-Base interactions energy: -345.085 where: short stacking energy: -135.769 Base-Backbone interact. energy: 0.046 local terms energy: -113.212293 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -600.933521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.051705 (E_RNA) where: Base-Base interactions energy: -435.762 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.001 local terms energy: -165.288283 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -607.761657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.761657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.147991 (E_RNA) where: Base-Base interactions energy: -443.281 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.001 local terms energy: -164.866128 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -51.652 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: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -593.770656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.770656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.864424 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.001 local terms energy: -158.816490 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -584.001140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.001140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.375112 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.053 local terms energy: -155.145979 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.699 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: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -559.161585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.161585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.763421 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -150.550 Base-Backbone interact. energy: 0.078 local terms energy: -147.106433 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -40.574 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: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -531.083110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.083110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.737071 (E_RNA) where: Base-Base interactions energy: -392.348 where: short stacking energy: -141.231 Base-Backbone interact. energy: 0.922 local terms energy: -143.311280 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 3.654 (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: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -539.363442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.363442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.894867 (E_RNA) where: Base-Base interactions energy: -401.745 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.999 local terms energy: -137.151536 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -511.163175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.163175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.470202 (E_RNA) where: Base-Base interactions energy: -392.386 where: short stacking energy: -146.327 Base-Backbone interact. energy: 3.421 local terms energy: -122.505602 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -465.605820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.605820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.894008 (E_RNA) where: Base-Base interactions energy: -345.056 where: short stacking energy: -132.454 Base-Backbone interact. energy: -0.766 local terms energy: -132.071577 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 12.288 (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: 300 Temperature: 1.350000 Total energy: -515.220720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.220720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.963002 (E_RNA) where: Base-Base interactions energy: -385.348 where: short stacking energy: -144.471 Base-Backbone interact. energy: 2.197 local terms energy: -136.811879 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 4.742 (S_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: -613.314486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.314486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.472559 (E_RNA) where: Base-Base interactions energy: -447.631 where: short stacking energy: -173.330 Base-Backbone interact. energy: -0.000 local terms energy: -165.841262 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.654 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: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -603.493838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.671991 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.000 local terms energy: -168.680925 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -603.563487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.563487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.274320 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -173.771 Base-Backbone interact. energy: -0.001 local terms energy: -163.613782 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -551.904708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.904708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.596300 (E_RNA) where: Base-Base interactions energy: -402.937 where: short stacking energy: -143.448 Base-Backbone interact. energy: -0.235 local terms energy: -151.424487 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 2.692 (S_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: 301 Temperature: 1.100000 Total energy: -587.056535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.056535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.753916 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.001 local terms energy: -152.895631 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -545.442102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.442102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.839717 (E_RNA) where: Base-Base interactions energy: -404.493 where: short stacking energy: -150.195 Base-Backbone interact. energy: 0.996 local terms energy: -144.501484 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -523.602753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.602753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.097256 (E_RNA) where: Base-Base interactions energy: -382.990 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.256 local terms energy: -140.850983 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -530.443086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.443086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.106111 (E_RNA) where: Base-Base interactions energy: -389.189 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.898 local terms energy: -141.107186 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -455.803520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.803520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.664889 (E_RNA) where: Base-Base interactions energy: -340.066 where: short stacking energy: -122.106 Base-Backbone interact. energy: -1.265 local terms energy: -123.332957 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -496.843024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.843024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.242098 (E_RNA) where: Base-Base interactions energy: -386.707 where: short stacking energy: -147.661 Base-Backbone interact. energy: 3.380 local terms energy: -116.914368 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -615.786562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.786562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.007424 (E_RNA) where: Base-Base interactions energy: -452.569 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.000 local terms energy: -163.438543 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -610.982840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.982840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.164700 (E_RNA) where: Base-Base interactions energy: -447.505 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.016 local terms energy: -163.643853 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -50.572 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -596.468251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.468251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.842513 (E_RNA) where: Base-Base interactions energy: -429.201 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.002 local terms energy: -167.640175 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -549.413560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.413560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.507054 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -154.833 Base-Backbone interact. energy: 0.709 local terms energy: -145.445010 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -590.486308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.486308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165562 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.002 local terms energy: -160.011629 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.052 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: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -543.417818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.417818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.871549 (E_RNA) where: Base-Base interactions energy: -407.743 where: short stacking energy: -153.359 Base-Backbone interact. energy: 1.653 local terms energy: -137.781433 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -40.239 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: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -531.742303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.742303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.010372 (E_RNA) where: Base-Base interactions energy: -395.580 where: short stacking energy: -139.467 Base-Backbone interact. energy: -0.187 local terms energy: -136.243150 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -518.052775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.052775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.844014 (E_RNA) where: Base-Base interactions energy: -389.103 where: short stacking energy: -144.982 Base-Backbone interact. energy: 1.953 local terms energy: -131.693948 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -496.092888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.092888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.986392 (E_RNA) where: Base-Base interactions energy: -379.738 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.040 local terms energy: -119.494042 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -427.259056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.259056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.056066 (E_RNA) where: Base-Base interactions energy: -325.205 where: short stacking energy: -119.597 Base-Backbone interact. energy: 2.241 local terms energy: -115.092954 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 10.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -610.992428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.992428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.164684 (E_RNA) where: Base-Base interactions energy: -450.628 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.001 local terms energy: -160.535411 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -49.444 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: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -613.608054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.608054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.682141 (E_RNA) where: Base-Base interactions energy: -448.291 where: short stacking energy: -173.275 Base-Backbone interact. energy: -0.002 local terms energy: -165.389344 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -592.234761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.234761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.732618 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.000 local terms energy: -158.497162 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -600.289424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.289424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.685361 (E_RNA) where: Base-Base interactions energy: -442.615 where: short stacking energy: -170.917 Base-Backbone interact. energy: -0.001 local terms energy: -158.069918 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -546.724294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.724294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.567725 (E_RNA) where: Base-Base interactions energy: -411.073 where: short stacking energy: -155.220 Base-Backbone interact. energy: 4.278 local terms energy: -140.772973 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -41.632 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: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -532.763248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.763248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.266599 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -153.999 Base-Backbone interact. energy: 1.470 local terms energy: -126.069879 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -514.588236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.588236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.856207 (E_RNA) where: Base-Base interactions energy: -393.293 where: short stacking energy: -142.070 Base-Backbone interact. energy: 1.109 local terms energy: -124.007638 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -506.981675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.981675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.607609 (E_RNA) where: Base-Base interactions energy: -378.181 where: short stacking energy: -135.587 Base-Backbone interact. energy: -0.251 local terms energy: -130.175719 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -486.240765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.240765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.970720 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -137.745 Base-Backbone interact. energy: 1.692 local terms energy: -126.824308 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -443.349905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.349905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.898540 (E_RNA) where: Base-Base interactions energy: -337.284 where: short stacking energy: -127.372 Base-Backbone interact. energy: 2.496 local terms energy: -123.110581 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 14.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -609.167888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.167888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.380578 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.365 local terms energy: -167.143194 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.413 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -608.625695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.625695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.908738 (E_RNA) where: Base-Base interactions energy: -444.449 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.608 local terms energy: -163.851944 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -603.837981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.837981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.015144 (E_RNA) where: Base-Base interactions energy: -447.090 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.001 local terms energy: -156.924628 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -49.621 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: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -588.130073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.130073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.674713 (E_RNA) where: Base-Base interactions energy: -436.213 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.001 local terms energy: -152.460867 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -547.375324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.375324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.036021 (E_RNA) where: Base-Base interactions energy: -398.252 where: short stacking energy: -144.847 Base-Backbone interact. energy: -0.798 local terms energy: -148.985773 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -40.937 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: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -525.761347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.761347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.804533 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -146.092 Base-Backbone interact. energy: 0.304 local terms energy: -137.399305 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -514.018293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.018293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.451324 (E_RNA) where: Base-Base interactions energy: -385.293 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.248 local terms energy: -129.910558 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -36.396 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: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -525.671934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.671934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.713495 (E_RNA) where: Base-Base interactions energy: -395.157 where: short stacking energy: -150.806 Base-Backbone interact. energy: 0.122 local terms energy: -134.780653 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -435.913236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.913236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.621582 (E_RNA) where: Base-Base interactions energy: -317.688 where: short stacking energy: -119.714 Base-Backbone interact. energy: -0.970 local terms energy: -127.963695 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 10.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -473.582348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.582348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.188757 (E_RNA) where: Base-Base interactions energy: -361.176 where: short stacking energy: -130.568 Base-Backbone interact. energy: 0.081 local terms energy: -116.093242 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 3.606 (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: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -610.524379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.524379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.677491 (E_RNA) where: Base-Base interactions energy: -445.107 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.011 local terms energy: -165.560297 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -50.597 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -601.370601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.370601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.696915 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.002 local terms energy: -160.258654 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -48.430 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: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -601.171585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.171585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.487602 (E_RNA) where: Base-Base interactions energy: -446.963 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.002 local terms energy: -154.522121 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.908 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: 305 Temperature: 1.050000 Total energy: -590.215986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.215986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618643 (E_RNA) where: Base-Base interactions energy: -435.635 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.157 local terms energy: -154.826820 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -568.417376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.417376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.753148 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -160.534 Base-Backbone interact. energy: 0.269 local terms energy: -151.611966 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -44.583 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -543.639972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.639972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.128499 (E_RNA) where: Base-Base interactions energy: -397.563 where: short stacking energy: -151.240 Base-Backbone interact. energy: 0.616 local terms energy: -148.181870 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -525.494497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.494497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.171080 (E_RNA) where: Base-Base interactions energy: -388.955 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.423 local terms energy: -136.794010 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -539.730831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.730831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.099632 (E_RNA) where: Base-Base interactions energy: -399.339 where: short stacking energy: -151.565 Base-Backbone interact. energy: 0.704 local terms energy: -142.108833 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -455.321536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.321536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.388458 (E_RNA) where: Base-Base interactions energy: -330.700 where: short stacking energy: -123.369 Base-Backbone interact. energy: 0.176 local terms energy: -135.864956 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 11.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -485.041672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.041672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.347193 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -140.908 Base-Backbone interact. energy: -1.079 local terms energy: -124.990697 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -611.724173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.724173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.020819 (E_RNA) where: Base-Base interactions energy: -452.312 where: short stacking energy: -181.365 Base-Backbone interact. energy: -0.129 local terms energy: -159.579737 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -602.380130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.380130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.607311 (E_RNA) where: Base-Base interactions energy: -447.544 where: short stacking energy: -178.150 Base-Backbone interact. energy: -0.122 local terms energy: -154.941131 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -592.774502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507486 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.001 local terms energy: -160.321001 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.063 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: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -595.607283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.607283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.839249 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.042 local terms energy: -158.593260 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -539.655272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.655272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.520310 (E_RNA) where: Base-Base interactions energy: -396.375 where: short stacking energy: -150.624 Base-Backbone interact. energy: 0.734 local terms energy: -145.879683 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -40.258 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: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -546.491272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.491272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.616739 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -149.081 Base-Backbone interact. energy: -1.860 local terms energy: -142.610893 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -532.610676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.610676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.219470 (E_RNA) where: Base-Base interactions energy: -391.158 where: short stacking energy: -150.861 Base-Backbone interact. energy: -1.374 local terms energy: -142.687386 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -521.196162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.196162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.259175 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -146.509 Base-Backbone interact. energy: 0.352 local terms energy: -135.135585 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -513.341924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.341924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.178818 (E_RNA) where: Base-Base interactions energy: -386.585 where: short stacking energy: -141.525 Base-Backbone interact. energy: 1.118 local terms energy: -128.711226 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -434.551236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.551236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.429189 (E_RNA) where: Base-Base interactions energy: -334.127 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.493 local terms energy: -115.809036 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 15.878 (S_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: 307 Temperature: 0.900000 Total energy: -617.211694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.211694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.515354 (E_RNA) where: Base-Base interactions energy: -449.162 where: short stacking energy: -172.701 Base-Backbone interact. energy: -0.018 local terms energy: -168.335662 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -607.625712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.625712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.896286 (E_RNA) where: Base-Base interactions energy: -446.790 where: short stacking energy: -174.079 Base-Backbone interact. energy: -0.003 local terms energy: -161.103651 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -600.923317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.923317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.216779 (E_RNA) where: Base-Base interactions energy: -446.167 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.001 local terms energy: -155.048656 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -544.776598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.776598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.001593 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -150.842 Base-Backbone interact. energy: 1.129 local terms energy: -151.168890 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -589.330324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.330324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.569804 (E_RNA) where: Base-Base interactions energy: -437.752 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.002 local terms energy: -151.815731 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -50.177 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -551.051583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.051583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385680 (E_RNA) where: Base-Base interactions energy: -407.461 where: short stacking energy: -151.069 Base-Backbone interact. energy: 0.891 local terms energy: -144.814867 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -522.962613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.962613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.376513 (E_RNA) where: Base-Base interactions energy: -390.269 where: short stacking energy: -150.162 Base-Backbone interact. energy: -1.198 local terms energy: -134.909741 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -501.559397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.559397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.692683 (E_RNA) where: Base-Base interactions energy: -382.315 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.676 local terms energy: -120.701514 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -522.860906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.860906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.519718 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -142.955 Base-Backbone interact. energy: 0.350 local terms energy: -130.749752 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -440.923357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.923357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.623854 (E_RNA) where: Base-Base interactions energy: -325.535 where: short stacking energy: -128.444 Base-Backbone interact. energy: -0.412 local terms energy: -126.676204 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 11.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -608.171377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.171377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.423194 (E_RNA) where: Base-Base interactions energy: -446.291 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.575 local terms energy: -161.556476 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -599.225634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.225634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.584063 (E_RNA) where: Base-Base interactions energy: -446.660 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.002 local terms energy: -152.921889 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -50.644 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: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -596.893734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.893734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.250074 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.041 local terms energy: -158.437900 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -554.977280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.977280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.238264 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -155.402 Base-Backbone interact. energy: 0.193 local terms energy: -144.469661 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -40.265 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: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -584.039282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.039282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.282645 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.289 local terms energy: -159.315257 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -48.012 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: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -546.831193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.831193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.473304 (E_RNA) where: Base-Base interactions energy: -407.284 where: short stacking energy: -146.369 Base-Backbone interact. energy: -1.020 local terms energy: -142.169117 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -505.950093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.950093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.749581 (E_RNA) where: Base-Base interactions energy: -372.996 where: short stacking energy: -135.696 Base-Backbone interact. energy: 0.225 local terms energy: -133.977889 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -519.667289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.667289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.497507 (E_RNA) where: Base-Base interactions energy: -377.790 where: short stacking energy: -141.790 Base-Backbone interact. energy: -0.180 local terms energy: -143.528115 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 1.830 (S_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: 308 Temperature: 1.300000 Total energy: -523.847694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.847694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.456250 (E_RNA) where: Base-Base interactions energy: -388.469 where: short stacking energy: -143.696 Base-Backbone interact. energy: -0.682 local terms energy: -135.620752 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -452.456229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.456229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.797845 (E_RNA) where: Base-Base interactions energy: -339.603 where: short stacking energy: -128.346 Base-Backbone interact. energy: -1.121 local terms energy: -117.073885 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -611.934133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.934133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.447485 (E_RNA) where: Base-Base interactions energy: -444.897 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.127 local terms energy: -167.423235 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -607.206412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.206412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.576882 (E_RNA) where: Base-Base interactions energy: -433.805 where: short stacking energy: -171.611 Base-Backbone interact. energy: -0.001 local terms energy: -174.124789 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -599.229582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.229582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.446781 (E_RNA) where: Base-Base interactions energy: -440.803 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.043 local terms energy: -158.601459 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -590.662036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.350864 (E_RNA) where: Base-Base interactions energy: -432.772 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.076 local terms energy: -158.502981 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -540.950848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.950848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.372808 (E_RNA) where: Base-Base interactions energy: -395.523 where: short stacking energy: -145.148 Base-Backbone interact. energy: -0.083 local terms energy: -146.766867 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -537.461119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.461119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.919093 (E_RNA) where: Base-Base interactions energy: -398.983 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.389 local terms energy: -138.547163 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -530.565690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.565690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.037230 (E_RNA) where: Base-Base interactions energy: -395.494 where: short stacking energy: -146.372 Base-Backbone interact. energy: 0.192 local terms energy: -135.735602 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -505.146489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.146489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.526082 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -134.632 Base-Backbone interact. energy: -0.468 local terms energy: -128.216683 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 3.380 (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: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -506.233741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.233741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.898126 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -145.243 Base-Backbone interact. energy: 4.944 local terms energy: -136.508018 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -455.334304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.334304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.652377 (E_RNA) where: Base-Base interactions energy: -345.835 where: short stacking energy: -138.546 Base-Backbone interact. energy: -2.144 local terms energy: -113.673661 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -33.966 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: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -614.261382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.261382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.387184 (E_RNA) where: Base-Base interactions energy: -451.766 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.198 local terms energy: -162.508986 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.126 (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: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -609.382863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.382863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.836260 (E_RNA) where: Base-Base interactions energy: -448.927 where: short stacking energy: -176.378 Base-Backbone interact. energy: -0.294 local terms energy: -160.615806 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -606.529849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.529849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.903265 (E_RNA) where: Base-Base interactions energy: -434.093 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.173 local terms energy: -172.637588 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -601.489635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.489635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.662268 (E_RNA) where: Base-Base interactions energy: -437.881 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.001 local terms energy: -163.781010 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.677 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: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -543.152901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.152901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.311249 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -150.081 Base-Backbone interact. energy: 0.894 local terms energy: -137.105378 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -544.680712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.680712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.804041 (E_RNA) where: Base-Base interactions energy: -411.622 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.176 local terms energy: -134.005990 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -524.739112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.739112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.610401 (E_RNA) where: Base-Base interactions energy: -387.144 where: short stacking energy: -142.701 Base-Backbone interact. energy: -0.434 local terms energy: -139.032261 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 1.871 (S_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: 310 Temperature: 1.250000 Total energy: -518.882856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.882856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.640150 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -147.509 Base-Backbone interact. energy: 9.537 local terms energy: -133.970583 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -502.814081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.814081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.914232 (E_RNA) where: Base-Base interactions energy: -378.456 where: short stacking energy: -150.919 Base-Backbone interact. energy: 5.266 local terms energy: -133.161360 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -424.027902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.027902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.917644 (E_RNA) where: Base-Base interactions energy: -319.559 where: short stacking energy: -117.471 Base-Backbone interact. energy: 1.657 local terms energy: -117.016045 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 10.890 (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: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -613.295824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.295824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.601492 (E_RNA) where: Base-Base interactions energy: -446.838 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.007 local terms energy: -166.756797 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -50.751 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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -607.106532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.106532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.298298 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.044 local terms energy: -168.789603 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -48.267 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: 311 Temperature: 1.000000 Total energy: -598.854398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.854398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.148894 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.002 local terms energy: -155.099147 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -595.548497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.548497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.150537 (E_RNA) where: Base-Base interactions energy: -435.660 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.368 local terms energy: -160.123222 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -532.157058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.157058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.851028 (E_RNA) where: Base-Base interactions energy: -397.834 where: short stacking energy: -141.376 Base-Backbone interact. energy: 0.936 local terms energy: -135.953231 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -36.969 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: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -543.935742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.935742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.268397 (E_RNA) where: Base-Base interactions energy: -396.888 where: short stacking energy: -155.165 Base-Backbone interact. energy: -1.486 local terms energy: -146.893981 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -502.049731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.049731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.090462 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.168 local terms energy: -126.180589 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 4.041 (S_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: 311 Temperature: 1.250000 Total energy: -529.723937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.723937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.998672 (E_RNA) where: Base-Base interactions energy: -401.497 where: short stacking energy: -149.734 Base-Backbone interact. energy: -1.073 local terms energy: -127.429130 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -492.122529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.122529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.024150 (E_RNA) where: Base-Base interactions energy: -381.014 where: short stacking energy: -141.656 Base-Backbone interact. energy: -0.366 local terms energy: -120.517238 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -445.497339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.497339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.232709 (E_RNA) where: Base-Base interactions energy: -331.040 where: short stacking energy: -119.646 Base-Backbone interact. energy: -0.367 local terms energy: -121.825793 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 7.735 (S_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: 312 Temperature: 0.900000 Total energy: -605.487213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.487213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.643751 (E_RNA) where: Base-Base interactions energy: -439.495 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.427 local terms energy: -165.721996 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -605.227144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.683515 (E_RNA) where: Base-Base interactions energy: -442.374 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.046 local terms energy: -163.263352 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -597.479113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.741973 (E_RNA) where: Base-Base interactions energy: -440.040 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.000 local terms energy: -157.701309 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -595.503056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.503056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.920370 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.000 local terms energy: -158.032123 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -551.458725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.458725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.967029 (E_RNA) where: Base-Base interactions energy: -408.680 where: short stacking energy: -159.188 Base-Backbone interact. energy: 0.804 local terms energy: -144.090827 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -529.463416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.463416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.948310 (E_RNA) where: Base-Base interactions energy: -384.652 where: short stacking energy: -142.616 Base-Backbone interact. energy: -1.279 local terms energy: -146.017353 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 2.485 (S_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: 312 Temperature: 1.200000 Total energy: -546.341982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.341982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.997605 (E_RNA) where: Base-Base interactions energy: -404.155 where: short stacking energy: -149.789 Base-Backbone interact. energy: 0.365 local terms energy: -143.208081 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -517.120096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.120096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.829574 (E_RNA) where: Base-Base interactions energy: -382.625 where: short stacking energy: -135.190 Base-Backbone interact. energy: 0.445 local terms energy: -136.649552 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -38.200 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: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -514.595015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.595015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.194429 (E_RNA) where: Base-Base interactions energy: -387.517 where: short stacking energy: -146.714 Base-Backbone interact. energy: 0.223 local terms energy: -127.899970 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -442.279636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.279636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.625723 (E_RNA) where: Base-Base interactions energy: -317.984 where: short stacking energy: -119.703 Base-Backbone interact. energy: 1.915 local terms energy: -134.556063 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -614.737876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.737876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.814740 (E_RNA) where: Base-Base interactions energy: -455.640 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.122 local terms energy: -159.052909 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -602.838466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.838466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.037622 (E_RNA) where: Base-Base interactions energy: -444.196 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.001 local terms energy: -159.814360 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -588.429770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.429770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347092 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.588 local terms energy: -158.747399 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -50.137 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: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -592.721997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.721997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.838849 (E_RNA) where: Base-Base interactions energy: -437.112 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.000 local terms energy: -155.726559 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.978 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: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -554.689277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.689277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422210 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.149 local terms energy: -144.872864 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -543.394359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.394359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.714609 (E_RNA) where: Base-Base interactions energy: -400.309 where: short stacking energy: -150.654 Base-Backbone interact. energy: 3.575 local terms energy: -146.980376 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -518.499204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.499204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.800835 (E_RNA) where: Base-Base interactions energy: -386.717 where: short stacking energy: -148.201 Base-Backbone interact. energy: -0.597 local terms energy: -134.486000 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -532.303957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.303957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.822433 (E_RNA) where: Base-Base interactions energy: -397.904 where: short stacking energy: -145.853 Base-Backbone interact. energy: 2.753 local terms energy: -137.718402 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -487.511763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.511763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.004034 (E_RNA) where: Base-Base interactions energy: -367.984 where: short stacking energy: -127.459 Base-Backbone interact. energy: 0.504 local terms energy: -121.523375 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -34.235 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: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -443.437914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.437914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.953236 (E_RNA) where: Base-Base interactions energy: -327.909 where: short stacking energy: -131.751 Base-Backbone interact. energy: 0.494 local terms energy: -123.538488 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 7.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -611.703776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.703776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.928481 (E_RNA) where: Base-Base interactions energy: -444.144 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.041 local terms energy: -167.743694 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -609.452554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.452554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.704753 (E_RNA) where: Base-Base interactions energy: -449.899 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.007 local terms energy: -159.798999 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -598.385646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.643696 (E_RNA) where: Base-Base interactions energy: -447.307 where: short stacking energy: -175.957 Base-Backbone interact. energy: -0.152 local terms energy: -151.185493 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -587.281032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.371800 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -175.175 Base-Backbone interact. energy: -0.011 local terms energy: -150.870574 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -49.299 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -554.664603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.664603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.751804 (E_RNA) where: Base-Base interactions energy: -406.992 where: short stacking energy: -153.350 Base-Backbone interact. energy: 0.904 local terms energy: -148.663641 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -41.830 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -547.725538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.429839 (E_RNA) where: Base-Base interactions energy: -413.868 where: short stacking energy: -147.501 Base-Backbone interact. energy: 1.383 local terms energy: -135.945045 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -513.555531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.555531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.496633 (E_RNA) where: Base-Base interactions energy: -384.022 where: short stacking energy: -146.099 Base-Backbone interact. energy: -0.952 local terms energy: -131.522805 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -503.528636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.528636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.234001 (E_RNA) where: Base-Base interactions energy: -374.075 where: short stacking energy: -128.168 Base-Backbone interact. energy: -0.407 local terms energy: -131.713335 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -492.901016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.901016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.596350 (E_RNA) where: Base-Base interactions energy: -368.043 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.071 local terms energy: -129.482716 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 4.695 (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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -450.010310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.010310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.736682 (E_RNA) where: Base-Base interactions energy: -328.161 where: short stacking energy: -122.067 Base-Backbone interact. energy: -0.502 local terms energy: -132.073031 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 10.726 (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: 315 Temperature: 0.900000 Total energy: -612.999125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.999125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.874518 (E_RNA) where: Base-Base interactions energy: -449.559 where: short stacking energy: -173.016 Base-Backbone interact. energy: -0.042 local terms energy: -164.273646 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -607.690055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.690055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.785627 (E_RNA) where: Base-Base interactions energy: -445.833 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.041 local terms energy: -161.911098 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -596.172657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.172657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.477715 (E_RNA) where: Base-Base interactions energy: -435.985 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.043 local terms energy: -160.449629 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -48.471 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: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -576.486148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.486148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.780889 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.698 local terms energy: -155.145618 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -548.395548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.395548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.698213 (E_RNA) where: Base-Base interactions energy: -416.021 where: short stacking energy: -162.321 Base-Backbone interact. energy: 1.595 local terms energy: -134.271934 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -542.607812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.607812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.395817 (E_RNA) where: Base-Base interactions energy: -406.190 where: short stacking energy: -158.944 Base-Backbone interact. energy: 0.764 local terms energy: -137.969442 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -507.477160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.477160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.478303 (E_RNA) where: Base-Base interactions energy: -381.745 where: short stacking energy: -144.283 Base-Backbone interact. energy: -0.055 local terms energy: -128.678272 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 3.001 (S_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: 315 Temperature: 1.250000 Total energy: -512.859044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.859044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.608054 (E_RNA) where: Base-Base interactions energy: -385.031 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.314 local terms energy: -131.263101 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 3.749 (S_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: 315 Temperature: 1.300000 Total energy: -521.319788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.319788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.092497 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -142.849 Base-Backbone interact. energy: 4.658 local terms energy: -140.476779 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -453.533244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.533244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.071673 (E_RNA) where: Base-Base interactions energy: -341.626 where: short stacking energy: -125.356 Base-Backbone interact. energy: -1.349 local terms energy: -118.096445 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 7.538 (S_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: 316 Temperature: 0.900000 Total energy: -617.349377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.349377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.516364 (E_RNA) where: Base-Base interactions energy: -448.455 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.001 local terms energy: -169.060835 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -603.195087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.195087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356723 (E_RNA) where: Base-Base interactions energy: -447.760 where: short stacking energy: -173.671 Base-Backbone interact. energy: -0.008 local terms energy: -155.588229 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -598.179938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.179938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672802 (E_RNA) where: Base-Base interactions energy: -447.717 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.005 local terms energy: -150.950450 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -587.104537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.104537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.251877 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.001 local terms energy: -156.133374 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.368 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: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -551.316422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.316422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.715689 (E_RNA) where: Base-Base interactions energy: -401.475 where: short stacking energy: -150.843 Base-Backbone interact. energy: 0.793 local terms energy: -151.033478 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -547.668705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.668705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.975158 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -151.915 Base-Backbone interact. energy: 3.846 local terms energy: -149.828804 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -520.351586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.351586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.899462 (E_RNA) where: Base-Base interactions energy: -386.780 where: short stacking energy: -139.019 Base-Backbone interact. energy: 0.788 local terms energy: -135.907567 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -504.834524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.834524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.060067 (E_RNA) where: Base-Base interactions energy: -388.311 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.057 local terms energy: -122.691461 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 6.226 (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: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -516.735983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.735983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.026990 (E_RNA) where: Base-Base interactions energy: -385.497 where: short stacking energy: -136.991 Base-Backbone interact. energy: 0.705 local terms energy: -134.568557 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -432.290237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.290237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.515735 (E_RNA) where: Base-Base interactions energy: -318.394 where: short stacking energy: -123.627 Base-Backbone interact. energy: -1.636 local terms energy: -121.485658 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 9.225 (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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -607.685281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.685281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.172058 (E_RNA) where: Base-Base interactions energy: -443.457 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.280 local terms energy: -164.435580 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -603.842055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.842055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.145243 (E_RNA) where: Base-Base interactions energy: -444.397 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.001 local terms energy: -159.747550 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -600.935147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.935147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.304533 (E_RNA) where: Base-Base interactions energy: -443.326 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.298 local terms energy: -157.680958 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -51.306 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: 317 Temperature: 1.050000 Total energy: -551.005885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.005885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.615410 (E_RNA) where: Base-Base interactions energy: -411.768 where: short stacking energy: -151.751 Base-Backbone interact. energy: 0.235 local terms energy: -140.082160 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -37.337 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: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -575.748346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.748346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.218707 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.001 local terms energy: -144.092284 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -539.669560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.669560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.014750 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.536 local terms energy: -141.808188 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -522.302751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.302751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.285695 (E_RNA) where: Base-Base interactions energy: -390.530 where: short stacking energy: -140.154 Base-Backbone interact. energy: -1.326 local terms energy: -131.429705 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -547.757396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.757396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.221101 (E_RNA) where: Base-Base interactions energy: -392.991 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.769 local terms energy: -154.835260 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -515.983855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.983855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.234918 (E_RNA) where: Base-Base interactions energy: -381.692 where: short stacking energy: -147.182 Base-Backbone interact. energy: 0.505 local terms energy: -136.047813 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 1.251 (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: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -451.160217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.160217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.335225 (E_RNA) where: Base-Base interactions energy: -351.647 where: short stacking energy: -124.009 Base-Backbone interact. energy: 0.149 local terms energy: -107.836945 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 8.175 (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: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -612.668672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.668672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.919344 (E_RNA) where: Base-Base interactions energy: -444.808 where: short stacking energy: -176.315 Base-Backbone interact. energy: -0.002 local terms energy: -168.109652 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -607.667906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.667906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.932816 (E_RNA) where: Base-Base interactions energy: -445.278 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.000 local terms energy: -162.653960 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -605.212490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.212490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.918920 (E_RNA) where: Base-Base interactions energy: -446.705 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.004 local terms energy: -159.209483 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.315 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: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -553.225445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.225445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.702216 (E_RNA) where: Base-Base interactions energy: -411.516 where: short stacking energy: -151.603 Base-Backbone interact. energy: -1.046 local terms energy: -141.140464 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -41.098 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -575.901659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.901659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693002 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.157 local terms energy: -146.283327 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -550.766220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.766220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.923893 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -159.055 Base-Backbone interact. energy: 1.625 local terms energy: -146.869785 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -38.720 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: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -528.749454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.749454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.007404 (E_RNA) where: Base-Base interactions energy: -397.845 where: short stacking energy: -144.634 Base-Backbone interact. energy: 1.532 local terms energy: -132.694035 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -42.439 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: 318 Temperature: 1.250000 Total energy: -508.280844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.280844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.504214 (E_RNA) where: Base-Base interactions energy: -384.575 where: short stacking energy: -145.490 Base-Backbone interact. energy: 0.283 local terms energy: -126.211670 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -508.069229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.069229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.939934 (E_RNA) where: Base-Base interactions energy: -377.576 where: short stacking energy: -139.686 Base-Backbone interact. energy: 1.619 local terms energy: -134.982914 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -38.362 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: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -446.573702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.573702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.550225 (E_RNA) where: Base-Base interactions energy: -332.074 where: short stacking energy: -116.675 Base-Backbone interact. energy: -1.173 local terms energy: -126.076978 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 11.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -609.163356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.163356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.286084 (E_RNA) where: Base-Base interactions energy: -444.546 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.000 local terms energy: -164.740176 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -597.030772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.030772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.730907 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -173.692 Base-Backbone interact. energy: -0.000 local terms energy: -153.198934 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -47.125 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: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -596.121801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.121801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.545903 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.000 local terms energy: -163.349412 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.127 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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -579.794578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.794578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.125475 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.002 local terms energy: -142.472447 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -563.937652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.937652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.207597 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -149.575 Base-Backbone interact. energy: -0.386 local terms energy: -150.772417 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -525.597977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.597977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.389970 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -149.721 Base-Backbone interact. energy: 1.031 local terms energy: -140.806059 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -531.520544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.520544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.225921 (E_RNA) where: Base-Base interactions energy: -406.412 where: short stacking energy: -153.093 Base-Backbone interact. energy: 1.800 local terms energy: -127.617425 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -526.899311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.899311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.322290 (E_RNA) where: Base-Base interactions energy: -384.263 where: short stacking energy: -142.548 Base-Backbone interact. energy: 1.451 local terms energy: -144.510708 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -493.640627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.640627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.849053 (E_RNA) where: Base-Base interactions energy: -371.231 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.680 local terms energy: -122.938629 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -433.295877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.295877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.883761 (E_RNA) where: Base-Base interactions energy: -318.835 where: short stacking energy: -117.519 Base-Backbone interact. energy: -1.369 local terms energy: -119.680357 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -614.039345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.039345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.176547 (E_RNA) where: Base-Base interactions energy: -446.175 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.000 local terms energy: -168.001128 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -49.418 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: 320 Temperature: 0.950000 Total energy: -601.244000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.244000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.897333 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.123 local terms energy: -161.478775 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -48.087 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: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -594.515441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.515441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.998601 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.002 local terms energy: -158.206507 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -579.771110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.771110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.969138 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.001 local terms energy: -145.699938 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -545.646590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.646590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.739482 (E_RNA) where: Base-Base interactions energy: -395.816 where: short stacking energy: -147.787 Base-Backbone interact. energy: -0.110 local terms energy: -150.860657 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 1.093 (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: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -543.002010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.002010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.975977 (E_RNA) where: Base-Base interactions energy: -418.458 where: short stacking energy: -157.679 Base-Backbone interact. energy: 4.515 local terms energy: -131.032981 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -520.823911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.823911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.361349 (E_RNA) where: Base-Base interactions energy: -382.459 where: short stacking energy: -139.945 Base-Backbone interact. energy: 0.503 local terms energy: -141.406154 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -529.297944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.297944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.623054 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.631 local terms energy: -132.973282 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -499.452992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.452992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.281803 (E_RNA) where: Base-Base interactions energy: -366.842 where: short stacking energy: -137.690 Base-Backbone interact. energy: 2.222 local terms energy: -136.662556 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -439.530217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.530217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.666110 (E_RNA) where: Base-Base interactions energy: -324.363 where: short stacking energy: -114.758 Base-Backbone interact. energy: 0.259 local terms energy: -124.191441 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -605.998664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.998664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.322520 (E_RNA) where: Base-Base interactions energy: -443.222 where: short stacking energy: -174.885 Base-Backbone interact. energy: -0.404 local terms energy: -162.696982 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -601.636815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.636815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.111270 (E_RNA) where: Base-Base interactions energy: -437.679 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.002 local terms energy: -164.458631 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -593.906702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.906702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.224411 (E_RNA) where: Base-Base interactions energy: -440.371 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.003 local terms energy: -153.850161 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -552.175540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.175540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.549166 (E_RNA) where: Base-Base interactions energy: -408.422 where: short stacking energy: -159.842 Base-Backbone interact. energy: 1.258 local terms energy: -146.928736 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -578.692403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.692403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.977990 (E_RNA) where: Base-Base interactions energy: -428.851 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.004 local terms energy: -150.122890 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -546.201101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.201101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.421108 (E_RNA) where: Base-Base interactions energy: -401.213 where: short stacking energy: -143.750 Base-Backbone interact. energy: 0.297 local terms energy: -145.504619 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -520.492438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.492438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.408606 (E_RNA) where: Base-Base interactions energy: -393.360 where: short stacking energy: -148.356 Base-Backbone interact. energy: -0.839 local terms energy: -131.210020 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 4.916 (S_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: 321 Temperature: 1.250000 Total energy: -502.311812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.311812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.224933 (E_RNA) where: Base-Base interactions energy: -374.746 where: short stacking energy: -139.683 Base-Backbone interact. energy: 2.547 local terms energy: -131.026333 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -503.789643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.789643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.992306 (E_RNA) where: Base-Base interactions energy: -390.382 where: short stacking energy: -145.593 Base-Backbone interact. energy: 1.245 local terms energy: -115.854983 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -40.156 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: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -437.440672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.440672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.598261 (E_RNA) where: Base-Base interactions energy: -336.778 where: short stacking energy: -120.854 Base-Backbone interact. energy: -1.628 local terms energy: -106.192579 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -609.022892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.022892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.311004 (E_RNA) where: Base-Base interactions energy: -440.505 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.001 local terms energy: -169.968291 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -589.691539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.915046 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.011 local terms energy: -152.567063 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -600.215248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.215248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358937 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.280 local terms energy: -163.754858 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -536.486483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.486483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.028336 (E_RNA) where: Base-Base interactions energy: -401.826 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.372 local terms energy: -135.348783 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -551.241593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.241593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.497856 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -147.518 Base-Backbone interact. energy: -0.000 local terms energy: -141.164377 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -40.022 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: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -577.593594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.593594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.740890 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.009 local terms energy: -141.994429 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -47.422 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: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -528.410165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.410165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.416800 (E_RNA) where: Base-Base interactions energy: -390.134 where: short stacking energy: -141.193 Base-Backbone interact. energy: -0.674 local terms energy: -141.609630 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 4.007 (S_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: -520.547458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.547458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.221865 (E_RNA) where: Base-Base interactions energy: -375.973 where: short stacking energy: -140.070 Base-Backbone interact. energy: 1.014 local terms energy: -146.263247 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -42.340 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: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -502.735424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.735424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.015798 (E_RNA) where: Base-Base interactions energy: -376.181 where: short stacking energy: -137.301 Base-Backbone interact. energy: -1.316 local terms energy: -127.518415 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -433.945787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.945787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.274395 (E_RNA) where: Base-Base interactions energy: -329.852 where: short stacking energy: -120.768 Base-Backbone interact. energy: -1.663 local terms energy: -112.759318 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 10.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -608.889418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.889418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.090094 (E_RNA) where: Base-Base interactions energy: -440.458 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.005 local terms energy: -168.627302 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -604.728369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.728369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.997298 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.001 local terms energy: -167.079345 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -592.631880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782425 (E_RNA) where: Base-Base interactions energy: -439.758 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.003 local terms energy: -153.021880 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.926 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -553.567979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.567979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.446815 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -155.325 Base-Backbone interact. energy: 2.486 local terms energy: -150.500048 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -43.061 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: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -538.366897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.366897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.753974 (E_RNA) where: Base-Base interactions energy: -396.486 where: short stacking energy: -147.448 Base-Backbone interact. energy: 0.484 local terms energy: -144.041086 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -545.991091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.991091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.355310 (E_RNA) where: Base-Base interactions energy: -402.628 where: short stacking energy: -156.840 Base-Backbone interact. energy: 1.428 local terms energy: -145.155954 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -40.945 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: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -566.726400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.726400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282916 (E_RNA) where: Base-Base interactions energy: -425.256 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.413 local terms energy: -141.614230 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -503.659543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.659543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.259566 (E_RNA) where: Base-Base interactions energy: -372.550 where: short stacking energy: -142.591 Base-Backbone interact. energy: -0.501 local terms energy: -131.209014 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -488.245032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.245032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.948212 (E_RNA) where: Base-Base interactions energy: -376.058 where: short stacking energy: -139.017 Base-Backbone interact. energy: -0.575 local terms energy: -113.315324 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -419.320691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.320691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.655359 (E_RNA) where: Base-Base interactions energy: -302.988 where: short stacking energy: -117.921 Base-Backbone interact. energy: -0.612 local terms energy: -124.054455 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 8.335 (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: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -611.026266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.026266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.489788 (E_RNA) where: Base-Base interactions energy: -447.386 where: short stacking energy: -172.504 Base-Backbone interact. energy: -0.002 local terms energy: -164.902887 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -607.079655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.079655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.246244 (E_RNA) where: Base-Base interactions energy: -448.683 where: short stacking energy: -174.921 Base-Backbone interact. energy: -0.042 local terms energy: -158.521352 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -49.625 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -594.486692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.486692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.826544 (E_RNA) where: Base-Base interactions energy: -445.312 where: short stacking energy: -174.098 Base-Backbone interact. energy: -0.002 local terms energy: -149.512796 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -542.653900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.653900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.996479 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.467 local terms energy: -140.139609 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -41.796 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: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -539.252886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.252886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.970779 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -144.743 Base-Backbone interact. energy: 3.762 local terms energy: -146.332242 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -39.196 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: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -522.981633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.981633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.715122 (E_RNA) where: Base-Base interactions energy: -400.541 where: short stacking energy: -146.363 Base-Backbone interact. energy: 5.528 local terms energy: -129.353309 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -563.209041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.209041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.865441 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.010 local terms energy: -140.250693 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -497.137363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.137363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.299183 (E_RNA) where: Base-Base interactions energy: -391.773 where: short stacking energy: -143.665 Base-Backbone interact. energy: 1.150 local terms energy: -112.676324 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 6.162 (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: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -438.307268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.307268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.909462 (E_RNA) where: Base-Base interactions energy: -320.945 where: short stacking energy: -122.330 Base-Backbone interact. energy: -0.446 local terms energy: -131.518343 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 14.602 (S_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: 324 Temperature: 1.350000 Total energy: -481.492204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.492204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.707221 (E_RNA) where: Base-Base interactions energy: -371.767 where: short stacking energy: -144.051 Base-Backbone interact. energy: 0.278 local terms energy: -112.217891 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -613.774570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.774570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.108345 (E_RNA) where: Base-Base interactions energy: -447.056 where: short stacking energy: -175.558 Base-Backbone interact. energy: -0.075 local terms energy: -167.774925 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -598.126823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.126823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.365581 (E_RNA) where: Base-Base interactions energy: -445.337 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.002 local terms energy: -153.027141 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -606.119555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.119555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.364468 (E_RNA) where: Base-Base interactions energy: -448.383 where: short stacking energy: -173.824 Base-Backbone interact. energy: -0.435 local terms energy: -157.545875 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -50.696 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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -544.238090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.238090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.145072 (E_RNA) where: Base-Base interactions energy: -396.010 where: short stacking energy: -146.039 Base-Backbone interact. energy: 0.845 local terms energy: -152.979691 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -549.898544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.898544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.086159 (E_RNA) where: Base-Base interactions energy: -414.479 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.359 local terms energy: -135.248271 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -559.556593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.556593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.755579 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.999 local terms energy: -143.704621 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -526.879349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.879349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.683136 (E_RNA) where: Base-Base interactions energy: -389.552 where: short stacking energy: -144.067 Base-Backbone interact. energy: 1.746 local terms energy: -139.877224 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -39.314 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: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -523.347280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.347280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.065332 (E_RNA) where: Base-Base interactions energy: -382.128 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.353 local terms energy: -143.583735 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -417.793204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.793204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.536012 (E_RNA) where: Base-Base interactions energy: -306.693 where: short stacking energy: -112.658 Base-Backbone interact. energy: -1.326 local terms energy: -124.516239 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 14.743 (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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -491.322870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.322870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.420586 (E_RNA) where: Base-Base interactions energy: -381.076 where: short stacking energy: -141.832 Base-Backbone interact. energy: 0.124 local terms energy: -110.468969 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -620.483354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.483354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.730605 (E_RNA) where: Base-Base interactions energy: -450.176 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.002 local terms energy: -170.552772 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -606.006035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.006035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.122270 (E_RNA) where: Base-Base interactions energy: -442.950 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.127 local terms energy: -163.045714 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.535 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -601.224478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.224478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.324046 (E_RNA) where: Base-Base interactions energy: -438.459 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.575 local terms energy: -162.290345 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -559.157420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.157420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.407925 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.211 local terms energy: -142.899826 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -579.155995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.155995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.387484 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.011 local terms energy: -146.243575 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -48.933 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -543.541476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.541476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.065516 (E_RNA) where: Base-Base interactions energy: -404.139 where: short stacking energy: -149.905 Base-Backbone interact. energy: 3.183 local terms energy: -143.109457 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -536.571200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.571200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.851565 (E_RNA) where: Base-Base interactions energy: -391.787 where: short stacking energy: -151.026 Base-Backbone interact. energy: -0.226 local terms energy: -145.838549 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 1.280 (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: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -524.973980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.973980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.310063 (E_RNA) where: Base-Base interactions energy: -392.592 where: short stacking energy: -142.401 Base-Backbone interact. energy: 0.391 local terms energy: -133.704568 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -505.948850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.948850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.892237 (E_RNA) where: Base-Base interactions energy: -381.302 where: short stacking energy: -137.189 Base-Backbone interact. energy: 3.520 local terms energy: -129.109554 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -432.648740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.648740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.845914 (E_RNA) where: Base-Base interactions energy: -322.197 where: short stacking energy: -113.605 Base-Backbone interact. energy: -0.735 local terms energy: -117.913000 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -604.721454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.721454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.055810 (E_RNA) where: Base-Base interactions energy: -443.787 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.122 local terms energy: -161.146704 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -605.562274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.562274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.959124 (E_RNA) where: Base-Base interactions energy: -448.436 where: short stacking energy: -176.352 Base-Backbone interact. energy: -0.000 local terms energy: -157.522650 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -598.797800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.987499 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.164 local terms energy: -154.436221 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -582.851421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076587 (E_RNA) where: Base-Base interactions energy: -421.198 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.189 local terms energy: -161.688954 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -49.178 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: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -534.094676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.094676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.283099 (E_RNA) where: Base-Base interactions energy: -402.366 where: short stacking energy: -153.483 Base-Backbone interact. energy: 0.079 local terms energy: -132.996161 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -539.878891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.878891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.203175 (E_RNA) where: Base-Base interactions energy: -404.755 where: short stacking energy: -149.838 Base-Backbone interact. energy: 1.599 local terms energy: -137.047793 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -42.007 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -518.924088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.924088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.721046 (E_RNA) where: Base-Base interactions energy: -394.200 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.253 local terms energy: -126.267893 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -511.748171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.748171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.827049 (E_RNA) where: Base-Base interactions energy: -376.613 where: short stacking energy: -136.968 Base-Backbone interact. energy: 3.084 local terms energy: -139.297957 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -504.393255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.393255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.911035 (E_RNA) where: Base-Base interactions energy: -392.021 where: short stacking energy: -146.966 Base-Backbone interact. energy: 1.330 local terms energy: -114.220216 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -413.824112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.824112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.032656 (E_RNA) where: Base-Base interactions energy: -311.050 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.508 local terms energy: -110.474635 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 8.209 (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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -612.485408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.485408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.853169 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.291 local terms energy: -171.087961 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -605.685804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.685804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.201360 (E_RNA) where: Base-Base interactions energy: -442.339 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.000 local terms energy: -163.861964 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -585.305378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.305378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.807970 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.022 local terms energy: -151.081690 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.894 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: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -598.694079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.694079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982723 (E_RNA) where: Base-Base interactions energy: -442.936 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.001 local terms energy: -156.046427 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.424 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: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -532.244544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.244544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.451545 (E_RNA) where: Base-Base interactions energy: -378.176 where: short stacking energy: -143.459 Base-Backbone interact. energy: 0.327 local terms energy: -155.602495 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -543.985016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.985016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.296046 (E_RNA) where: Base-Base interactions energy: -406.091 where: short stacking energy: -155.735 Base-Backbone interact. energy: 6.177 local terms energy: -144.382494 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -41.003 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: 328 Temperature: 1.200000 Total energy: -526.354640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.354640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.005217 (E_RNA) where: Base-Base interactions energy: -388.547 where: short stacking energy: -134.240 Base-Backbone interact. energy: -0.481 local terms energy: -137.977358 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -532.442306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.442306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.297961 (E_RNA) where: Base-Base interactions energy: -395.608 where: short stacking energy: -149.988 Base-Backbone interact. energy: -1.385 local terms energy: -136.304254 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -506.372314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.372314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.248506 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -138.030 Base-Backbone interact. energy: 1.363 local terms energy: -129.277913 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -404.522734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.522734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.845763 (E_RNA) where: Base-Base interactions energy: -309.003 where: short stacking energy: -120.710 Base-Backbone interact. energy: -1.247 local terms energy: -108.594844 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 14.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -614.657106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.657106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.778381 (E_RNA) where: Base-Base interactions energy: -441.768 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.001 local terms energy: -173.009713 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -593.735583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939472 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.054 local terms energy: -162.049071 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -599.442227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.442227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.936353 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.003 local terms energy: -165.950334 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.808 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: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -589.871305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387141 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.000 local terms energy: -158.423123 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -545.395520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.395520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742529 (E_RNA) where: Base-Base interactions energy: -398.128 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.137 local terms energy: -148.477911 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -529.726968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.726968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.145119 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -139.423 Base-Backbone interact. energy: 0.383 local terms energy: -140.464491 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -550.064439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.064439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.353069 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -148.211 Base-Backbone interact. energy: -0.937 local terms energy: -136.672847 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -524.887095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.887095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.516889 (E_RNA) where: Base-Base interactions energy: -382.771 where: short stacking energy: -141.878 Base-Backbone interact. energy: 1.892 local terms energy: -145.638307 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 1.630 (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: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -516.600270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.600270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.920466 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -142.965 Base-Backbone interact. energy: 2.272 local terms energy: -126.887632 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -424.104532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.104532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.962273 (E_RNA) where: Base-Base interactions energy: -317.176 where: short stacking energy: -117.729 Base-Backbone interact. energy: 0.010 local terms energy: -118.795582 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 11.858 (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: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -609.135830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.135830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.662506 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -173.685 Base-Backbone interact. energy: -0.003 local terms energy: -166.053450 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.041 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: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -588.945428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.945428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.088116 (E_RNA) where: Base-Base interactions energy: -442.171 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.246 local terms energy: -146.671065 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -602.784384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.784384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.393645 (E_RNA) where: Base-Base interactions energy: -438.323 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.008 local terms energy: -165.062220 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -48.272 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: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -594.776359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.776359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.210588 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.213 local terms energy: -165.001331 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -545.493382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.493382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.772822 (E_RNA) where: Base-Base interactions energy: -405.654 where: short stacking energy: -156.662 Base-Backbone interact. energy: 0.670 local terms energy: -140.788484 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -40.893 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: 330 Temperature: 1.150000 Total energy: -535.944030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.944030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.205529 (E_RNA) where: Base-Base interactions energy: -402.414 where: short stacking energy: -152.761 Base-Backbone interact. energy: 2.327 local terms energy: -136.118543 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -515.933133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.933133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.181541 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -147.927 Base-Backbone interact. energy: 0.068 local terms energy: -125.578210 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -524.339712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.339712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.674927 (E_RNA) where: Base-Base interactions energy: -384.346 where: short stacking energy: -142.498 Base-Backbone interact. energy: 2.569 local terms energy: -143.897391 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -516.546575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.546575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.280987 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.388 local terms energy: -127.105893 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -389.813071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.813071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.898777 (E_RNA) where: Base-Base interactions energy: -292.386 where: short stacking energy: -108.853 Base-Backbone interact. energy: -0.539 local terms energy: -108.973622 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 12.086 (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: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -618.236085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.236085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.638339 (E_RNA) where: Base-Base interactions energy: -456.030 where: short stacking energy: -175.037 Base-Backbone interact. energy: -0.002 local terms energy: -162.606456 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -610.395134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.395134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.751391 (E_RNA) where: Base-Base interactions energy: -445.432 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.001 local terms energy: -165.317967 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -600.946617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.946617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.061479 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -177.223 Base-Backbone interact. energy: -0.043 local terms energy: -154.351259 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -596.850056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.242149 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.002 local terms energy: -165.652374 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -545.306762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.306762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.253571 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -149.017 Base-Backbone interact. energy: 3.483 local terms energy: -142.488636 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -531.372877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.372877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.203700 (E_RNA) where: Base-Base interactions energy: -381.059 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.277 local terms energy: -152.867855 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 2.831 (S_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: 331 Temperature: 1.200000 Total energy: -529.489776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.489776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.668748 (E_RNA) where: Base-Base interactions energy: -395.170 where: short stacking energy: -145.677 Base-Backbone interact. energy: -0.296 local terms energy: -134.202862 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -513.703852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.703852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.943947 (E_RNA) where: Base-Base interactions energy: -387.091 where: short stacking energy: -144.311 Base-Backbone interact. energy: 0.005 local terms energy: -132.858610 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -41.308 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: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -499.195176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.195176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.339069 (E_RNA) where: Base-Base interactions energy: -377.487 where: short stacking energy: -137.215 Base-Backbone interact. energy: -0.817 local terms energy: -127.286305 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -400.822684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.822684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.049679 (E_RNA) where: Base-Base interactions energy: -301.890 where: short stacking energy: -113.963 Base-Backbone interact. energy: -2.121 local terms energy: -113.038592 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 16.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -611.624855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.624855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.951514 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.122 local terms energy: -172.483038 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -607.239256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.239256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.524154 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.000 local terms energy: -170.405270 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -597.195991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.195991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.574918 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.001 local terms energy: -159.169700 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -592.935183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.935183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270246 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.022 local terms energy: -161.702218 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -47.427 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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -537.638479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.638479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.718571 (E_RNA) where: Base-Base interactions energy: -402.372 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.452 local terms energy: -135.894611 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -41.605 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: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -521.781376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.781376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.552929 (E_RNA) where: Base-Base interactions energy: -390.773 where: short stacking energy: -141.197 Base-Backbone interact. energy: 1.028 local terms energy: -133.807784 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -529.039975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.039975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.247454 (E_RNA) where: Base-Base interactions energy: -401.426 where: short stacking energy: -146.936 Base-Backbone interact. energy: -0.228 local terms energy: -127.592910 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -41.302 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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -520.232563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.232563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.439829 (E_RNA) where: Base-Base interactions energy: -397.202 where: short stacking energy: -144.437 Base-Backbone interact. energy: 0.185 local terms energy: -124.215268 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -504.800110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.800110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.071558 (E_RNA) where: Base-Base interactions energy: -378.667 where: short stacking energy: -144.375 Base-Backbone interact. energy: -1.174 local terms energy: -126.853918 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -400.411838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.411838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.312728 (E_RNA) where: Base-Base interactions energy: -301.659 where: short stacking energy: -114.564 Base-Backbone interact. energy: -0.997 local terms energy: -111.657303 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 13.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -610.806050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.806050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.873481 (E_RNA) where: Base-Base interactions energy: -444.917 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.028 local terms energy: -165.928354 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -607.930855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.930855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.775771 (E_RNA) where: Base-Base interactions energy: -441.513 where: short stacking energy: -174.993 Base-Backbone interact. energy: -0.126 local terms energy: -167.137013 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -597.686469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.686469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.091291 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -175.694 Base-Backbone interact. energy: -0.046 local terms energy: -155.999935 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -593.048711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.048711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580008 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.044 local terms energy: -166.063555 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -555.082766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.082766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.327121 (E_RNA) where: Base-Base interactions energy: -417.272 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.265 local terms energy: -137.789720 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -558.209646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.209646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.768372 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.860 local terms energy: -152.214756 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -40.492 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -538.371756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.371756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.326012 (E_RNA) where: Base-Base interactions energy: -403.942 where: short stacking energy: -146.825 Base-Backbone interact. energy: -1.202 local terms energy: -134.181888 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -41.302 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: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -525.001804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.001804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.013796 (E_RNA) where: Base-Base interactions energy: -390.294 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.684 local terms energy: -135.362634 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -502.762891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.762891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.942311 (E_RNA) where: Base-Base interactions energy: -395.726 where: short stacking energy: -141.993 Base-Backbone interact. energy: 2.407 local terms energy: -113.220434 where: bonds (distance) C4'-P energy: -10.157 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -399.152483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.152483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.213251 (E_RNA) where: Base-Base interactions energy: -299.826 where: short stacking energy: -121.192 Base-Backbone interact. energy: -1.127 local terms energy: -113.580992 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 15.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -616.089678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.089678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.554540 (E_RNA) where: Base-Base interactions energy: -452.965 where: short stacking energy: -173.829 Base-Backbone interact. energy: -0.003 local terms energy: -163.586875 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -50.830 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: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -601.855382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.855382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.183168 (E_RNA) where: Base-Base interactions energy: -437.822 where: short stacking energy: -174.020 Base-Backbone interact. energy: -0.002 local terms energy: -164.727250 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -600.921507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.921507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.441187 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.291 local terms energy: -158.722849 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -584.203192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.737363 (E_RNA) where: Base-Base interactions energy: -427.025 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.188 local terms energy: -157.524270 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -545.187441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.187441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.931819 (E_RNA) where: Base-Base interactions energy: -400.272 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.153 local terms energy: -145.506367 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -543.711291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.711291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.061191 (E_RNA) where: Base-Base interactions energy: -413.472 where: short stacking energy: -157.890 Base-Backbone interact. energy: 0.098 local terms energy: -130.819517 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -532.614225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.614225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.530487 (E_RNA) where: Base-Base interactions energy: -398.765 where: short stacking energy: -147.869 Base-Backbone interact. energy: 2.286 local terms energy: -137.051471 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -504.569343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.569343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.865722 (E_RNA) where: Base-Base interactions energy: -371.460 where: short stacking energy: -139.742 Base-Backbone interact. energy: 1.017 local terms energy: -136.636688 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -501.507194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.507194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.409827 (E_RNA) where: Base-Base interactions energy: -379.696 where: short stacking energy: -139.573 Base-Backbone interact. energy: -0.008 local terms energy: -129.432965 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -415.239122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.239122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.705389 (E_RNA) where: Base-Base interactions energy: -310.440 where: short stacking energy: -118.307 Base-Backbone interact. energy: -1.612 local terms energy: -113.653523 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 10.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -612.026756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.026756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.168164 (E_RNA) where: Base-Base interactions energy: -452.050 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.001 local terms energy: -160.117497 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -606.982108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.982108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.438483 (E_RNA) where: Base-Base interactions energy: -441.626 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.004 local terms energy: -165.808935 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -598.955823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.955823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.357750 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.412 local terms energy: -167.656551 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -593.703572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.703572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.049205 (E_RNA) where: Base-Base interactions energy: -437.592 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.002 local terms energy: -156.455446 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.649 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: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -539.292538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.292538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.888722 (E_RNA) where: Base-Base interactions energy: -399.590 where: short stacking energy: -152.981 Base-Backbone interact. energy: -1.741 local terms energy: -140.557449 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -41.738 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: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -552.255191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.255191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.588888 (E_RNA) where: Base-Base interactions energy: -404.623 where: short stacking energy: -152.153 Base-Backbone interact. energy: 3.729 local terms energy: -151.694163 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -521.426337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.426337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.625135 (E_RNA) where: Base-Base interactions energy: -385.307 where: short stacking energy: -136.505 Base-Backbone interact. energy: 0.152 local terms energy: -137.469457 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -517.104497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.104497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.137813 (E_RNA) where: Base-Base interactions energy: -384.873 where: short stacking energy: -139.059 Base-Backbone interact. energy: 0.695 local terms energy: -134.547698 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -493.117823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.117823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.503997 (E_RNA) where: Base-Base interactions energy: -369.459 where: short stacking energy: -142.414 Base-Backbone interact. energy: -1.130 local terms energy: -127.050200 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -424.007191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.007191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.571852 (E_RNA) where: Base-Base interactions energy: -313.548 where: short stacking energy: -119.203 Base-Backbone interact. energy: -2.350 local terms energy: -120.089890 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 11.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -611.878152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.878152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.034731 (E_RNA) where: Base-Base interactions energy: -451.937 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.631 local terms energy: -160.226337 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -601.468735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.468735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711844 (E_RNA) where: Base-Base interactions energy: -438.339 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.367 local terms energy: -163.005781 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -595.263475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.263475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.493221 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.001 local terms energy: -160.910277 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -594.875776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.027112 (E_RNA) where: Base-Base interactions energy: -440.722 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.002 local terms energy: -154.303611 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -543.126576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.126576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.251045 (E_RNA) where: Base-Base interactions energy: -404.732 where: short stacking energy: -153.738 Base-Backbone interact. energy: 1.151 local terms energy: -140.669492 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -40.811 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: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -528.622069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.622069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.410322 (E_RNA) where: Base-Base interactions energy: -390.758 where: short stacking energy: -143.641 Base-Backbone interact. energy: 5.082 local terms energy: -146.734357 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -537.317335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.317335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.418757 (E_RNA) where: Base-Base interactions energy: -404.863 where: short stacking energy: -148.559 Base-Backbone interact. energy: 1.616 local terms energy: -136.316380 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -519.591438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.591438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.299579 (E_RNA) where: Base-Base interactions energy: -378.340 where: short stacking energy: -140.342 Base-Backbone interact. energy: -0.922 local terms energy: -142.037109 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -38.857 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: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -497.052328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.052328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.204901 (E_RNA) where: Base-Base interactions energy: -382.082 where: short stacking energy: -136.479 Base-Backbone interact. energy: 0.970 local terms energy: -121.093282 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -34.975 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: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -423.111504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.111504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.465181 (E_RNA) where: Base-Base interactions energy: -313.719 where: short stacking energy: -117.559 Base-Backbone interact. energy: -1.001 local terms energy: -117.745167 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -615.154141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.154141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.326628 (E_RNA) where: Base-Base interactions energy: -452.515 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.001 local terms energy: -162.996516 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -607.778119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.778119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.085380 (E_RNA) where: Base-Base interactions energy: -448.373 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.238 local terms energy: -159.473565 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -595.693786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.050380 (E_RNA) where: Base-Base interactions energy: -436.534 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.004 local terms energy: -159.511998 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -50.058 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: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -600.480129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.480129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.872456 (E_RNA) where: Base-Base interactions energy: -442.120 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.001 local terms energy: -158.751604 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -549.796966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.796966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.231421 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -157.658 Base-Backbone interact. energy: 4.721 local terms energy: -142.439238 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -539.170200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.170200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.982335 (E_RNA) where: Base-Base interactions energy: -395.036 where: short stacking energy: -145.495 Base-Backbone interact. energy: 0.409 local terms energy: -145.356124 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -511.167469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.167469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.046998 (E_RNA) where: Base-Base interactions energy: -373.810 where: short stacking energy: -135.431 Base-Backbone interact. energy: 0.369 local terms energy: -142.606093 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -520.033363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.033363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.078128 (E_RNA) where: Base-Base interactions energy: -384.508 where: short stacking energy: -142.440 Base-Backbone interact. energy: 1.728 local terms energy: -140.298112 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 3.045 (S_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: 337 Temperature: 1.300000 Total energy: -512.334362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.334362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.951449 (E_RNA) where: Base-Base interactions energy: -378.234 where: short stacking energy: -143.216 Base-Backbone interact. energy: -0.709 local terms energy: -134.008012 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -36.895 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: 337 Temperature: 1.350000 Total energy: -412.813489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.813489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.205910 (E_RNA) where: Base-Base interactions energy: -301.938 where: short stacking energy: -113.349 Base-Backbone interact. energy: 0.289 local terms energy: -120.556829 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 9.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -605.902620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.902620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.135961 (E_RNA) where: Base-Base interactions energy: -442.385 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.048 local terms energy: -163.703555 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -599.809435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.809435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.095746 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -168.604 Base-Backbone interact. energy: 0.446 local terms energy: -164.347271 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -591.765991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.765991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.961594 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -172.807 Base-Backbone interact. energy: -0.405 local terms energy: -150.499324 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -586.265459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.265459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.388286 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.008 local terms energy: -153.471399 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -46.362 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: 338 Temperature: 1.100000 Total energy: -552.100887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.100887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.935534 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -150.865 Base-Backbone interact. energy: -1.487 local terms energy: -149.153562 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 2.835 (S_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: 338 Temperature: 1.150000 Total energy: -533.698694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.698694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.142289 (E_RNA) where: Base-Base interactions energy: -403.648 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.350 local terms energy: -130.144268 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -536.988308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.988308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.373371 (E_RNA) where: Base-Base interactions energy: -405.583 where: short stacking energy: -145.683 Base-Backbone interact. energy: -1.232 local terms energy: -130.558346 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -516.498093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.498093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.654465 (E_RNA) where: Base-Base interactions energy: -386.121 where: short stacking energy: -143.930 Base-Backbone interact. energy: -0.946 local terms energy: -130.586841 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -522.754573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.754573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.136005 (E_RNA) where: Base-Base interactions energy: -394.504 where: short stacking energy: -136.614 Base-Backbone interact. energy: -1.488 local terms energy: -127.144359 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -428.177004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.177004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.906941 (E_RNA) where: Base-Base interactions energy: -320.789 where: short stacking energy: -128.559 Base-Backbone interact. energy: 3.323 local terms energy: -121.441462 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 10.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -610.122399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.122399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.303806 (E_RNA) where: Base-Base interactions energy: -446.516 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.003 local terms energy: -163.784989 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -603.526952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.644380 (E_RNA) where: Base-Base interactions energy: -452.424 where: short stacking energy: -177.822 Base-Backbone interact. energy: -0.001 local terms energy: -151.246721 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -597.633076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.633076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.789002 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.001 local terms energy: -159.919200 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.537 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: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -579.895354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.895354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.296439 (E_RNA) where: Base-Base interactions energy: -426.172 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.294 local terms energy: -153.830433 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -546.173993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.173993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.548426 (E_RNA) where: Base-Base interactions energy: -401.912 where: short stacking energy: -144.595 Base-Backbone interact. energy: -0.085 local terms energy: -145.055422 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -545.684916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.684916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.038210 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -152.592 Base-Backbone interact. energy: 0.620 local terms energy: -146.446639 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -38.108 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: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -536.560397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.560397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.283263 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -149.113 Base-Backbone interact. energy: -0.317 local terms energy: -138.500351 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -520.813813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.923711 (E_RNA) where: Base-Base interactions energy: -396.589 where: short stacking energy: -156.198 Base-Backbone interact. energy: 8.580 local terms energy: -133.914490 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -521.677522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.677522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.800597 (E_RNA) where: Base-Base interactions energy: -388.065 where: short stacking energy: -146.056 Base-Backbone interact. energy: -1.419 local terms energy: -135.316813 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -435.290140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.290140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.406911 (E_RNA) where: Base-Base interactions energy: -322.310 where: short stacking energy: -128.792 Base-Backbone interact. energy: -0.749 local terms energy: -129.098576 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -603.902855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.902855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.343873 (E_RNA) where: Base-Base interactions energy: -443.176 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.041 local terms energy: -161.888634 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -610.167164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.167164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.421559 (E_RNA) where: Base-Base interactions energy: -448.031 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.124 local terms energy: -162.267231 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -51.495 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: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -594.771867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.771867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.157084 (E_RNA) where: Base-Base interactions energy: -431.087 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.001 local terms energy: -164.069342 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -48.992 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: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -590.554820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.554820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780361 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.125 local terms energy: -164.268005 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -50.029 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: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -531.380601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.380601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.345070 (E_RNA) where: Base-Base interactions energy: -399.385 where: short stacking energy: -144.640 Base-Backbone interact. energy: 0.168 local terms energy: -134.127552 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 1.964 (S_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: 340 Temperature: 1.150000 Total energy: -532.574813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.574813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.793935 (E_RNA) where: Base-Base interactions energy: -411.320 where: short stacking energy: -149.945 Base-Backbone interact. energy: 2.614 local terms energy: -124.088646 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -39.658 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: 340 Temperature: 1.200000 Total energy: -521.023190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.023190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.223274 (E_RNA) where: Base-Base interactions energy: -388.916 where: short stacking energy: -154.928 Base-Backbone interact. energy: 0.420 local terms energy: -135.727408 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -523.666253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.666253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.000580 (E_RNA) where: Base-Base interactions energy: -388.706 where: short stacking energy: -142.904 Base-Backbone interact. energy: 1.504 local terms energy: -137.058317 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -515.130343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.130343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.222648 (E_RNA) where: Base-Base interactions energy: -386.682 where: short stacking energy: -144.716 Base-Backbone interact. energy: -0.610 local terms energy: -131.930668 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -36.013 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: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -440.767312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.767312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.923327 (E_RNA) where: Base-Base interactions energy: -323.084 where: short stacking energy: -123.369 Base-Backbone interact. energy: -0.750 local terms energy: -126.090040 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -604.987781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.987781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.520437 (E_RNA) where: Base-Base interactions energy: -444.113 where: short stacking energy: -177.583 Base-Backbone interact. energy: -0.001 local terms energy: -162.751335 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -598.554955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.554955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.686390 (E_RNA) where: Base-Base interactions energy: -437.973 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.004 local terms energy: -160.709310 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -594.960053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.960053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.050027 (E_RNA) where: Base-Base interactions energy: -444.751 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.004 local terms energy: -150.294615 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -598.333582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.333582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.782661 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.001 local terms energy: -158.156680 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -529.465752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.465752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.612931 (E_RNA) where: Base-Base interactions energy: -393.433 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.651 local terms energy: -137.528280 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -547.852429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.852429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.392883 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -149.667 Base-Backbone interact. energy: 2.388 local terms energy: -139.391234 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -517.276317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.276317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.076698 (E_RNA) where: Base-Base interactions energy: -383.258 where: short stacking energy: -146.573 Base-Backbone interact. energy: -1.024 local terms energy: -133.795664 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -39.850 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: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -517.045384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.045384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.964889 (E_RNA) where: Base-Base interactions energy: -387.383 where: short stacking energy: -143.775 Base-Backbone interact. energy: 0.307 local terms energy: -131.888487 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -501.002932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.002932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.544760 (E_RNA) where: Base-Base interactions energy: -395.029 where: short stacking energy: -136.946 Base-Backbone interact. energy: 0.245 local terms energy: -106.760701 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -421.059097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.059097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.158987 (E_RNA) where: Base-Base interactions energy: -325.146 where: short stacking energy: -124.559 Base-Backbone interact. energy: -1.684 local terms energy: -116.329420 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 22.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -608.467998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.467998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.725350 (E_RNA) where: Base-Base interactions energy: -454.413 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.002 local terms energy: -154.309872 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -603.629864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.629864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.977378 (E_RNA) where: Base-Base interactions energy: -442.332 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.003 local terms energy: -161.642816 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -50.612 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: 342 Temperature: 1.000000 Total energy: -588.741636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.741636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.091274 (E_RNA) where: Base-Base interactions energy: -437.246 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.003 local terms energy: -152.705923 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -589.567263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.567263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.781633 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.164 local terms energy: -162.443561 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -46.877 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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -552.052684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.232391 (E_RNA) where: Base-Base interactions energy: -404.137 where: short stacking energy: -142.853 Base-Backbone interact. energy: 1.172 local terms energy: -149.268032 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -531.089311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.089311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.492608 (E_RNA) where: Base-Base interactions energy: -387.468 where: short stacking energy: -143.482 Base-Backbone interact. energy: -0.685 local terms energy: -144.340357 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 1.403 (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: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -527.753995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.753995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.187537 (E_RNA) where: Base-Base interactions energy: -380.412 where: short stacking energy: -147.303 Base-Backbone interact. energy: -0.343 local terms energy: -149.432518 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -39.333 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: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -503.182696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.182696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.699513 (E_RNA) where: Base-Base interactions energy: -387.570 where: short stacking energy: -147.462 Base-Backbone interact. energy: 0.172 local terms energy: -120.554824 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -506.002511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.002511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.107941 (E_RNA) where: Base-Base interactions energy: -388.599 where: short stacking energy: -140.723 Base-Backbone interact. energy: 1.596 local terms energy: -123.104563 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -447.512419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.512419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.056825 (E_RNA) where: Base-Base interactions energy: -331.060 where: short stacking energy: -124.966 Base-Backbone interact. energy: -1.819 local terms energy: -122.177119 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -605.945458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.945458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.085229 (E_RNA) where: Base-Base interactions energy: -443.673 where: short stacking energy: -172.706 Base-Backbone interact. energy: -0.240 local terms energy: -162.172113 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -51.559 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: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -608.575777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.575777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.864468 (E_RNA) where: Base-Base interactions energy: -440.602 where: short stacking energy: -170.531 Base-Backbone interact. energy: 0.381 local terms energy: -168.643128 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.823 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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -590.511381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.745435 (E_RNA) where: Base-Base interactions energy: -442.133 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.289 local terms energy: -148.323302 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -593.901100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147648 (E_RNA) where: Base-Base interactions energy: -440.021 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.012 local terms energy: -154.114418 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.812 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: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -550.039952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.039952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.705611 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -151.097 Base-Backbone interact. energy: 2.825 local terms energy: -139.979865 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -41.890 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: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -546.218150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.218150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.593934 (E_RNA) where: Base-Base interactions energy: -403.077 where: short stacking energy: -146.667 Base-Backbone interact. energy: 3.235 local terms energy: -146.819128 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -521.317909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.317909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.756073 (E_RNA) where: Base-Base interactions energy: -385.612 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.464 local terms energy: -137.679379 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -38.925 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -516.211529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.211529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.768433 (E_RNA) where: Base-Base interactions energy: -377.374 where: short stacking energy: -141.795 Base-Backbone interact. energy: -1.680 local terms energy: -143.714622 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 6.557 (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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -504.228081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.228081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.543701 (E_RNA) where: Base-Base interactions energy: -380.327 where: short stacking energy: -139.022 Base-Backbone interact. energy: -1.068 local terms energy: -124.148715 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -445.927082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.927082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.791186 (E_RNA) where: Base-Base interactions energy: -327.199 where: short stacking energy: -124.534 Base-Backbone interact. energy: -1.043 local terms energy: -128.550106 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 10.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -609.353206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.353206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.500045 (E_RNA) where: Base-Base interactions energy: -446.301 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.157 local terms energy: -163.448445 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -609.038580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.038580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.327912 (E_RNA) where: Base-Base interactions energy: -446.259 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.239 local terms energy: -162.829502 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -51.425 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: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -605.373011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.373011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.638753 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.239 local terms energy: -170.544155 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -589.223072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.547863 (E_RNA) where: Base-Base interactions energy: -439.448 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.205 local terms energy: -149.895014 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -48.976 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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -541.663116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.663116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.247072 (E_RNA) where: Base-Base interactions energy: -398.150 where: short stacking energy: -154.387 Base-Backbone interact. energy: 1.518 local terms energy: -145.943032 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -541.929753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.929753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.846236 (E_RNA) where: Base-Base interactions energy: -412.869 where: short stacking energy: -151.373 Base-Backbone interact. energy: 3.386 local terms energy: -133.362954 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -531.796671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.796671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.842007 (E_RNA) where: Base-Base interactions energy: -397.135 where: short stacking energy: -150.569 Base-Backbone interact. energy: 1.146 local terms energy: -136.853720 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 1.045 (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: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -512.067812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.067812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.007037 (E_RNA) where: Base-Base interactions energy: -384.974 where: short stacking energy: -138.393 Base-Backbone interact. energy: -0.336 local terms energy: -129.696766 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -504.426344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.426344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.979337 (E_RNA) where: Base-Base interactions energy: -366.844 where: short stacking energy: -135.163 Base-Backbone interact. energy: -0.445 local terms energy: -140.689647 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -436.604709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.604709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.589710 (E_RNA) where: Base-Base interactions energy: -326.143 where: short stacking energy: -117.426 Base-Backbone interact. energy: -0.815 local terms energy: -116.631544 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -606.482640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.482640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.944395 (E_RNA) where: Base-Base interactions energy: -442.404 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.000 local terms energy: -164.540083 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.426 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: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -603.520986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.954052 (E_RNA) where: Base-Base interactions energy: -442.236 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.001 local terms energy: -161.717461 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -47.544 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: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -598.751223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.751223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.009931 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -173.103 Base-Backbone interact. energy: -0.001 local terms energy: -154.151679 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.877 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: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -588.796028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.796028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076899 (E_RNA) where: Base-Base interactions energy: -433.787 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.122 local terms energy: -155.168030 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -45.600 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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -540.122553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.122553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.823464 (E_RNA) where: Base-Base interactions energy: -396.567 where: short stacking energy: -143.985 Base-Backbone interact. energy: 0.731 local terms energy: -146.987878 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -545.434770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.434770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430922 (E_RNA) where: Base-Base interactions energy: -412.566 where: short stacking energy: -155.616 Base-Backbone interact. energy: 0.106 local terms energy: -134.971351 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -543.323617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.323617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.495555 (E_RNA) where: Base-Base interactions energy: -409.575 where: short stacking energy: -152.559 Base-Backbone interact. energy: 0.193 local terms energy: -134.113165 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -42.096 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -516.252428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.252428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.915840 (E_RNA) where: Base-Base interactions energy: -386.993 where: short stacking energy: -141.988 Base-Backbone interact. energy: -1.326 local terms energy: -128.596860 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -38.093 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -490.903344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.903344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.526012 (E_RNA) where: Base-Base interactions energy: -361.825 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.646 local terms energy: -131.054802 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -427.134871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.134871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.593242 (E_RNA) where: Base-Base interactions energy: -328.686 where: short stacking energy: -127.096 Base-Backbone interact. energy: -1.304 local terms energy: -103.602857 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 6.458 (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: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -611.905266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.905266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.500870 (E_RNA) where: Base-Base interactions energy: -447.077 where: short stacking energy: -175.725 Base-Backbone interact. energy: -0.007 local terms energy: -165.417323 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -604.906562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.906562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.923022 (E_RNA) where: Base-Base interactions energy: -445.469 where: short stacking energy: -173.073 Base-Backbone interact. energy: -0.000 local terms energy: -159.453239 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -605.817477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.817477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.994047 (E_RNA) where: Base-Base interactions energy: -440.595 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.212 local terms energy: -165.187690 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -52.206 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -587.585218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.585218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.160406 (E_RNA) where: Base-Base interactions energy: -439.129 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.281 local terms energy: -149.236417 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -559.399170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.399170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.689996 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.441 local terms energy: -144.316233 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -41.385 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: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -535.438290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.438290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.070824 (E_RNA) where: Base-Base interactions energy: -402.860 where: short stacking energy: -149.129 Base-Backbone interact. energy: 1.427 local terms energy: -134.638129 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -537.877286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.877286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.528574 (E_RNA) where: Base-Base interactions energy: -406.472 where: short stacking energy: -150.589 Base-Backbone interact. energy: 0.423 local terms energy: -132.479572 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -533.528819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.528819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.423597 (E_RNA) where: Base-Base interactions energy: -383.963 where: short stacking energy: -145.785 Base-Backbone interact. energy: -0.143 local terms energy: -150.318233 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -509.125114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.125114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.654666 (E_RNA) where: Base-Base interactions energy: -374.916 where: short stacking energy: -142.102 Base-Backbone interact. energy: 3.808 local terms energy: -141.546375 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 3.530 (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: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -426.803254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.803254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.271043 (E_RNA) where: Base-Base interactions energy: -323.801 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.772 local terms energy: -113.698850 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 11.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -608.257376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.257376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441645 (E_RNA) where: Base-Base interactions energy: -447.808 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.163 local terms energy: -160.470273 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -610.042522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.042522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.177032 (E_RNA) where: Base-Base interactions energy: -444.591 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.003 local terms energy: -165.582403 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -596.686483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.874478 (E_RNA) where: Base-Base interactions energy: -436.955 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.001 local terms energy: -159.918494 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.774 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: 347 Temperature: 1.050000 Total energy: -586.690211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.690211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.821855 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.289 local terms energy: -150.671830 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -551.216941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.216941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.360171 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -160.762 Base-Backbone interact. energy: 1.568 local terms energy: -144.765922 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -528.000550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.000550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.578191 (E_RNA) where: Base-Base interactions energy: -397.441 where: short stacking energy: -137.945 Base-Backbone interact. energy: 1.848 local terms energy: -132.985111 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -38.691 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: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -536.017631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.017631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.034531 (E_RNA) where: Base-Base interactions energy: -404.484 where: short stacking energy: -148.153 Base-Backbone interact. energy: 2.515 local terms energy: -137.896745 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -508.648602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.648602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.021667 (E_RNA) where: Base-Base interactions energy: -370.192 where: short stacking energy: -140.130 Base-Backbone interact. energy: -0.564 local terms energy: -146.265613 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -491.277033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.277033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.779424 (E_RNA) where: Base-Base interactions energy: -373.856 where: short stacking energy: -129.942 Base-Backbone interact. energy: -1.166 local terms energy: -120.757663 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -409.709611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.709611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.490864 (E_RNA) where: Base-Base interactions energy: -301.555 where: short stacking energy: -109.830 Base-Backbone interact. energy: 0.039 local terms energy: -120.974254 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 12.781 (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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -606.985241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.985241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.294057 (E_RNA) where: Base-Base interactions energy: -442.102 where: short stacking energy: -174.445 Base-Backbone interact. energy: -0.010 local terms energy: -165.182379 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -51.050 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: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -602.796006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.796006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.668822 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.242 local terms energy: -167.619855 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.263 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: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -602.562555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.562555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.691683 (E_RNA) where: Base-Base interactions energy: -447.695 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.295 local terms energy: -154.701746 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -48.073 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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -573.104612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.104612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.096157 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.002 local terms energy: -144.385737 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -48.116 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: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -539.217149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.217149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.796022 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.740 local terms energy: -132.670089 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -39.631 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: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -543.891436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.891436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.531769 (E_RNA) where: Base-Base interactions energy: -401.436 where: short stacking energy: -156.342 Base-Backbone interact. energy: 4.755 local terms energy: -147.851082 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -519.530227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.530227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.089530 (E_RNA) where: Base-Base interactions energy: -380.478 where: short stacking energy: -141.678 Base-Backbone interact. energy: -1.081 local terms energy: -142.530038 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -535.190139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.190139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.111681 (E_RNA) where: Base-Base interactions energy: -392.791 where: short stacking energy: -145.236 Base-Backbone interact. energy: 2.351 local terms energy: -146.161790 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -433.848208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.848208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.861467 (E_RNA) where: Base-Base interactions energy: -319.512 where: short stacking energy: -117.135 Base-Backbone interact. energy: -0.828 local terms energy: -118.520970 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -473.646594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.646594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.934200 (E_RNA) where: Base-Base interactions energy: -355.608 where: short stacking energy: -125.465 Base-Backbone interact. energy: 0.007 local terms energy: -120.333589 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -32.844 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: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -605.958922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.958922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.761654 (E_RNA) where: Base-Base interactions energy: -443.317 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.412 local terms energy: -163.032962 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -51.370 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: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -611.724200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.724200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.214301 (E_RNA) where: Base-Base interactions energy: -448.243 where: short stacking energy: -172.961 Base-Backbone interact. energy: -0.157 local terms energy: -163.814444 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -49.631 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: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -598.819800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.819800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.206334 (E_RNA) where: Base-Base interactions energy: -443.747 where: short stacking energy: -173.633 Base-Backbone interact. energy: -0.206 local terms energy: -155.253633 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -50.063 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: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -580.547124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.547124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.168533 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.003 local terms energy: -143.572406 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -45.969 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -547.909973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.909973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.286553 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -155.931 Base-Backbone interact. energy: 0.997 local terms energy: -141.880652 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -40.095 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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -533.505874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.505874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.860908 (E_RNA) where: Base-Base interactions energy: -397.794 where: short stacking energy: -147.712 Base-Backbone interact. energy: -1.142 local terms energy: -135.924523 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -536.906688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.906688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.963633 (E_RNA) where: Base-Base interactions energy: -402.205 where: short stacking energy: -150.693 Base-Backbone interact. energy: 0.405 local terms energy: -136.163568 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -520.863680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.863680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.102994 (E_RNA) where: Base-Base interactions energy: -396.136 where: short stacking energy: -142.828 Base-Backbone interact. energy: 1.483 local terms energy: -128.517177 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -426.990576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.990576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.952104 (E_RNA) where: Base-Base interactions energy: -327.126 where: short stacking energy: -114.623 Base-Backbone interact. energy: 0.596 local terms energy: -107.421906 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 6.962 (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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -467.877664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.877664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.545724 (E_RNA) where: Base-Base interactions energy: -350.533 where: short stacking energy: -127.434 Base-Backbone interact. energy: -0.007 local terms energy: -123.005777 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -605.148868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.148868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.544371 (E_RNA) where: Base-Base interactions energy: -440.999 where: short stacking energy: -170.996 Base-Backbone interact. energy: -0.570 local terms energy: -163.974753 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -48.710 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: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -602.083186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.083186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.703568 (E_RNA) where: Base-Base interactions energy: -444.379 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.003 local terms energy: -159.018690 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -605.989519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.989519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283267 (E_RNA) where: Base-Base interactions energy: -444.553 where: short stacking energy: -174.742 Base-Backbone interact. energy: -0.002 local terms energy: -161.728699 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -587.351423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.806158 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.001 local terms energy: -151.456963 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -48.941 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: 350 Temperature: 1.100000 Total energy: -547.780143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.780143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.628840 (E_RNA) where: Base-Base interactions energy: -409.000 where: short stacking energy: -151.825 Base-Backbone interact. energy: 0.740 local terms energy: -140.368039 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -533.507369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.507369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.061560 (E_RNA) where: Base-Base interactions energy: -391.689 where: short stacking energy: -146.955 Base-Backbone interact. energy: -1.243 local terms energy: -143.129788 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -504.236700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.236700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.113692 (E_RNA) where: Base-Base interactions energy: -387.038 where: short stacking energy: -141.919 Base-Backbone interact. energy: -1.637 local terms energy: -116.438403 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -529.312331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.312331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.715101 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -142.326 Base-Backbone interact. energy: 5.290 local terms energy: -138.016888 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -40.724 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: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -502.637070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.637070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.270731 (E_RNA) where: Base-Base interactions energy: -373.801 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.250 local terms energy: -131.219781 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -412.388863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.388863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.687195 (E_RNA) where: Base-Base interactions energy: -304.556 where: short stacking energy: -108.971 Base-Backbone interact. energy: 0.331 local terms energy: -113.462762 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -610.111776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.111776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.237426 (E_RNA) where: Base-Base interactions energy: -443.480 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.012 local terms energy: -166.746103 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -602.595586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.595586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.814618 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.005 local terms energy: -170.714552 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -590.698147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.698147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.204188 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.182 local terms energy: -155.535824 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -577.897314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.897314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.412606 (E_RNA) where: Base-Base interactions energy: -429.742 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.017 local terms energy: -148.653793 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -546.390211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.390211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.209927 (E_RNA) where: Base-Base interactions energy: -408.554 where: short stacking energy: -154.638 Base-Backbone interact. energy: 3.781 local terms energy: -142.436417 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -38.622 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: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -530.784219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.784219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.776769 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -152.249 Base-Backbone interact. energy: 0.294 local terms energy: -142.542893 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 3.993 (S_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: 351 Temperature: 1.200000 Total energy: -524.578410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.578410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.769545 (E_RNA) where: Base-Base interactions energy: -384.607 where: short stacking energy: -140.418 Base-Backbone interact. energy: -1.435 local terms energy: -141.727704 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -514.234269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.234269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.546671 (E_RNA) where: Base-Base interactions energy: -396.390 where: short stacking energy: -148.660 Base-Backbone interact. energy: 0.391 local terms energy: -118.548387 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -518.267569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.267569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.004398 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -144.362 Base-Backbone interact. energy: 1.187 local terms energy: -127.488585 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -408.790928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.790928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.433223 (E_RNA) where: Base-Base interactions energy: -317.554 where: short stacking energy: -126.391 Base-Backbone interact. energy: -0.851 local terms energy: -114.412453 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 23.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -612.391344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.391344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.786204 (E_RNA) where: Base-Base interactions energy: -444.233 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.413 local terms energy: -168.139777 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -608.969798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.969798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.417416 (E_RNA) where: Base-Base interactions energy: -453.308 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.117 local terms energy: -155.991852 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -603.560885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.560885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.973694 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.001 local terms energy: -169.752051 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -590.229999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.229999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.752895 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.000 local terms energy: -161.082818 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -543.840753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.840753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.851769 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -144.079 Base-Backbone interact. energy: 3.729 local terms energy: -147.689964 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -42.647 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: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -532.010080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.010080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.512162 (E_RNA) where: Base-Base interactions energy: -401.107 where: short stacking energy: -146.693 Base-Backbone interact. energy: -1.023 local terms energy: -132.450577 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -523.426050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.426050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.217232 (E_RNA) where: Base-Base interactions energy: -389.141 where: short stacking energy: -145.378 Base-Backbone interact. energy: -1.078 local terms energy: -133.997770 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -495.550628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.550628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.382538 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -135.260 Base-Backbone interact. energy: -0.275 local terms energy: -118.547419 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -517.099736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.099736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.847907 (E_RNA) where: Base-Base interactions energy: -387.129 where: short stacking energy: -146.093 Base-Backbone interact. energy: 3.014 local terms energy: -136.226302 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -405.527450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.527450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.048695 (E_RNA) where: Base-Base interactions energy: -310.821 where: short stacking energy: -117.990 Base-Backbone interact. energy: -1.565 local terms energy: -104.662740 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 11.521 (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: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -615.718632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.718632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.791705 (E_RNA) where: Base-Base interactions energy: -454.653 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.000 local terms energy: -161.138522 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -610.690157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.690157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.246504 (E_RNA) where: Base-Base interactions energy: -439.024 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.197 local terms energy: -172.025571 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -591.984673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.984673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.277561 (E_RNA) where: Base-Base interactions energy: -439.114 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.047 local terms energy: -153.242180 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.293 (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: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -591.836879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.836879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.046695 (E_RNA) where: Base-Base interactions energy: -437.037 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.002 local terms energy: -155.007322 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -51.140 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: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -544.113925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.113925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.683564 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -152.830 Base-Backbone interact. energy: 2.499 local terms energy: -137.989396 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -39.322 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: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -550.064176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.064176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.905289 (E_RNA) where: Base-Base interactions energy: -401.404 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.258 local terms energy: -150.243388 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -526.047853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.047853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.355313 (E_RNA) where: Base-Base interactions energy: -389.838 where: short stacking energy: -145.488 Base-Backbone interact. energy: 0.205 local terms energy: -138.722203 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -525.867022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.867022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.107577 (E_RNA) where: Base-Base interactions energy: -394.855 where: short stacking energy: -145.626 Base-Backbone interact. energy: 0.565 local terms energy: -131.818047 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -40.105 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: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -503.588642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.588642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.258409 (E_RNA) where: Base-Base interactions energy: -374.439 where: short stacking energy: -143.147 Base-Backbone interact. energy: -0.274 local terms energy: -133.545977 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -413.394788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.394788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.597117 (E_RNA) where: Base-Base interactions energy: -300.481 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.648 local terms energy: -126.468309 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 14.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -613.578962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.578962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.716848 (E_RNA) where: Base-Base interactions energy: -449.443 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.000 local terms energy: -164.273478 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -605.083359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.083359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.176237 (E_RNA) where: Base-Base interactions energy: -448.678 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.001 local terms energy: -156.497539 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.750 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: 354 Temperature: 1.000000 Total energy: -606.253235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.253235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.805129 (E_RNA) where: Base-Base interactions energy: -443.553 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.003 local terms energy: -163.971352 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -595.075847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.075847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.455168 (E_RNA) where: Base-Base interactions energy: -434.131 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.000 local terms energy: -161.323357 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -553.422504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.422504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.213834 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -154.597 Base-Backbone interact. energy: 1.791 local terms energy: -144.760144 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -534.623237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.623237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.833569 (E_RNA) where: Base-Base interactions energy: -399.880 where: short stacking energy: -146.140 Base-Backbone interact. energy: 0.169 local terms energy: -135.122436 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -40.640 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -513.552600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.552600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.986169 (E_RNA) where: Base-Base interactions energy: -377.571 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.413 local terms energy: -139.812246 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -526.469371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.469371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.272174 (E_RNA) where: Base-Base interactions energy: -391.047 where: short stacking energy: -148.541 Base-Backbone interact. energy: 1.585 local terms energy: -137.810016 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -498.885722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.885722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.278832 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.021 local terms energy: -121.805236 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -420.440156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.440156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.725838 (E_RNA) where: Base-Base interactions energy: -309.690 where: short stacking energy: -109.543 Base-Backbone interact. energy: 2.310 local terms energy: -125.345758 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 12.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -617.996604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.996604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.279116 (E_RNA) where: Base-Base interactions energy: -446.012 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.587 local terms energy: -171.753816 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -605.932096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.932096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.359020 (E_RNA) where: Base-Base interactions energy: -441.337 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.157 local terms energy: -165.710291 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -606.462762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.462762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.794327 (E_RNA) where: Base-Base interactions energy: -443.446 where: short stacking energy: -174.368 Base-Backbone interact. energy: -0.002 local terms energy: -163.346227 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -602.746298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.746298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.019897 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.290 local terms energy: -167.606143 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -555.193959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.193959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.952471 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -160.665 Base-Backbone interact. energy: 0.271 local terms energy: -136.511454 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -38.417 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: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -548.948285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.948285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377439 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -152.101 Base-Backbone interact. energy: -1.654 local terms energy: -137.026565 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -525.025167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.025167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.083544 (E_RNA) where: Base-Base interactions energy: -398.406 where: short stacking energy: -148.577 Base-Backbone interact. energy: -1.053 local terms energy: -128.277814 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -498.893659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.893659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.412285 (E_RNA) where: Base-Base interactions energy: -378.881 where: short stacking energy: -140.712 Base-Backbone interact. energy: -0.507 local terms energy: -121.024240 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -36.083 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: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -497.101382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.101382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.295756 (E_RNA) where: Base-Base interactions energy: -366.399 where: short stacking energy: -141.586 Base-Backbone interact. energy: 2.824 local terms energy: -134.721538 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -399.703782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.703782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.728060 (E_RNA) where: Base-Base interactions energy: -299.025 where: short stacking energy: -111.559 Base-Backbone interact. energy: 0.937 local terms energy: -111.640073 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 10.024 (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: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -609.754793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.754793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.818657 (E_RNA) where: Base-Base interactions energy: -447.678 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.156 local terms energy: -162.130134 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -607.229016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.229016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.626739 (E_RNA) where: Base-Base interactions energy: -448.694 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.001 local terms energy: -158.932103 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.429 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: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -599.905835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.905835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.090609 (E_RNA) where: Base-Base interactions energy: -441.025 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.002 local terms energy: -159.063237 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -595.709981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.709981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.339955 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.633 local terms energy: -162.353042 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.644 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: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -545.713394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.713394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.390927 (E_RNA) where: Base-Base interactions energy: -395.815 where: short stacking energy: -146.409 Base-Backbone interact. energy: 0.415 local terms energy: -150.990825 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -543.216803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.216803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.509523 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.739 local terms energy: -144.811452 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -38.487 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: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -517.445929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.445929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.431112 (E_RNA) where: Base-Base interactions energy: -390.929 where: short stacking energy: -140.013 Base-Backbone interact. energy: 2.726 local terms energy: -130.228413 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -508.176418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.176418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.387454 (E_RNA) where: Base-Base interactions energy: -371.462 where: short stacking energy: -139.862 Base-Backbone interact. energy: 1.143 local terms energy: -139.068724 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -489.057492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.057492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.692159 (E_RNA) where: Base-Base interactions energy: -371.962 where: short stacking energy: -137.876 Base-Backbone interact. energy: 0.087 local terms energy: -118.817073 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -422.910566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.910566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.362776 (E_RNA) where: Base-Base interactions energy: -334.089 where: short stacking energy: -118.102 Base-Backbone interact. energy: 2.885 local terms energy: -109.158650 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 17.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -606.701370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.701370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.807838 (E_RNA) where: Base-Base interactions energy: -445.245 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.131 local terms energy: -161.431800 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -50.451 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: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -603.816217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.816217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.077156 (E_RNA) where: Base-Base interactions energy: -451.334 where: short stacking energy: -174.705 Base-Backbone interact. energy: -0.005 local terms energy: -152.737347 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -604.536173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.536173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144592 (E_RNA) where: Base-Base interactions energy: -441.658 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.241 local terms energy: -163.245708 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -51.265 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: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -595.755644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.806756 (E_RNA) where: Base-Base interactions energy: -435.790 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.239 local terms energy: -159.778471 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -536.393695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.393695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.037413 (E_RNA) where: Base-Base interactions energy: -390.452 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.646 local terms energy: -147.235584 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -535.317229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.317229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.080907 (E_RNA) where: Base-Base interactions energy: -399.141 where: short stacking energy: -149.836 Base-Backbone interact. energy: 1.341 local terms energy: -140.280921 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -535.511049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.511049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.248475 (E_RNA) where: Base-Base interactions energy: -405.079 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.219 local terms energy: -131.212856 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -531.693143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.693143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.357748 (E_RNA) where: Base-Base interactions energy: -389.321 where: short stacking energy: -143.306 Base-Backbone interact. energy: -0.405 local terms energy: -142.632117 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -41.857 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: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -490.514950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.514950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.423437 (E_RNA) where: Base-Base interactions energy: -371.079 where: short stacking energy: -136.268 Base-Backbone interact. energy: -0.441 local terms energy: -120.903836 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -452.264550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.264550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.572613 (E_RNA) where: Base-Base interactions energy: -333.647 where: short stacking energy: -122.598 Base-Backbone interact. energy: -0.042 local terms energy: -130.884059 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 12.308 (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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -610.065939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.065939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.569884 (E_RNA) where: Base-Base interactions energy: -451.286 where: short stacking energy: -177.632 Base-Backbone interact. energy: -0.000 local terms energy: -159.283258 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -602.743693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.743693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.171674 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.001 local terms energy: -162.741136 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -50.450 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: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -593.015739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.015739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.138434 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.006 local terms energy: -165.079197 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -48.208 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: 358 Temperature: 1.050000 Total energy: -601.002499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.002499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.168642 (E_RNA) where: Base-Base interactions energy: -443.068 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.042 local terms energy: -158.058679 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -545.477258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.477258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.775367 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -149.223 Base-Backbone interact. energy: 0.979 local terms energy: -145.851619 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -38.544 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: 358 Temperature: 1.150000 Total energy: -557.274165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.274165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.488798 (E_RNA) where: Base-Base interactions energy: -421.264 where: short stacking energy: -155.294 Base-Backbone interact. energy: 0.851 local terms energy: -137.076126 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -41.542 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: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -524.055999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.055999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.573932 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -143.148 Base-Backbone interact. energy: -1.021 local terms energy: -136.718015 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -521.353769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.353769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.822746 (E_RNA) where: Base-Base interactions energy: -391.827 where: short stacking energy: -147.115 Base-Backbone interact. energy: -1.410 local terms energy: -129.046915 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -494.646041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.646041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.086473 (E_RNA) where: Base-Base interactions energy: -375.082 where: short stacking energy: -138.562 Base-Backbone interact. energy: 0.129 local terms energy: -121.133415 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -35.788 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: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -415.521743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.521743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.021666 (E_RNA) where: Base-Base interactions energy: -322.847 where: short stacking energy: -120.909 Base-Backbone interact. energy: -0.791 local terms energy: -108.384496 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 16.500 (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: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -610.246219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.246219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.829600 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.199 local terms energy: -165.570507 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -50.846 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: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -606.088019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.088019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.297833 (E_RNA) where: Base-Base interactions energy: -444.364 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.857 local terms energy: -161.076435 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -50.748 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -598.568004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.568004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222717 (E_RNA) where: Base-Base interactions energy: -438.825 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.002 local terms energy: -160.395925 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.382 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: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -596.433794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.433794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.067839 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.128 local terms energy: -160.892032 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.505 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: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -549.890096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.890096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.877701 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -156.599 Base-Backbone interact. energy: 2.231 local terms energy: -138.568094 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -39.960 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: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -552.685426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.685426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.350736 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -156.566 Base-Backbone interact. energy: 0.344 local terms energy: -142.116138 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -541.328135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.328135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.000957 (E_RNA) where: Base-Base interactions energy: -398.772 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.818 local terms energy: -142.411000 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -40.589 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: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -496.379675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.379675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.804640 (E_RNA) where: Base-Base interactions energy: -364.033 where: short stacking energy: -137.866 Base-Backbone interact. energy: 0.635 local terms energy: -134.407003 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -525.439144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.439144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.464784 (E_RNA) where: Base-Base interactions energy: -389.211 where: short stacking energy: -139.482 Base-Backbone interact. energy: -0.847 local terms energy: -136.406218 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -39.066 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: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -414.340408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.340408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.307977 (E_RNA) where: Base-Base interactions energy: -299.507 where: short stacking energy: -119.987 Base-Backbone interact. energy: 1.140 local terms energy: -127.940720 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 11.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -612.789777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.789777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.186555 (E_RNA) where: Base-Base interactions energy: -449.810 where: short stacking energy: -173.028 Base-Backbone interact. energy: -0.005 local terms energy: -163.370872 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -52.541 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: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -611.938954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.938954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.422925 (E_RNA) where: Base-Base interactions energy: -454.790 where: short stacking energy: -175.145 Base-Backbone interact. energy: -0.000 local terms energy: -158.208402 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -595.697122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.697122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.805746 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.002 local terms energy: -165.147981 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -606.096228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.096228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.508236 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.002 local terms energy: -170.952725 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -552.400788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.400788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.284053 (E_RNA) where: Base-Base interactions energy: -406.884 where: short stacking energy: -148.851 Base-Backbone interact. energy: 1.175 local terms energy: -147.575198 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -526.653348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.653348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463883 (E_RNA) where: Base-Base interactions energy: -398.373 where: short stacking energy: -139.746 Base-Backbone interact. energy: 7.244 local terms energy: -136.334307 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -37.965 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: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -526.930831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.930831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.783649 (E_RNA) where: Base-Base interactions energy: -391.118 where: short stacking energy: -144.080 Base-Backbone interact. energy: 0.182 local terms energy: -136.847290 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -39.888 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: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -506.106889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.106889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.386540 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.084 local terms energy: -130.238706 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 3.280 (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: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -496.145181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.145181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.320889 (E_RNA) where: Base-Base interactions energy: -370.966 where: short stacking energy: -143.256 Base-Backbone interact. energy: 1.321 local terms energy: -128.675781 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -433.375648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.375648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.292900 (E_RNA) where: Base-Base interactions energy: -326.927 where: short stacking energy: -124.841 Base-Backbone interact. energy: -0.894 local terms energy: -119.471688 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 13.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -610.698102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.698102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.050135 (E_RNA) where: Base-Base interactions energy: -445.418 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.001 local terms energy: -165.631131 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -605.689740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.689740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.996223 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.008 local terms energy: -163.934632 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -51.230 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: 361 Temperature: 1.000000 Total energy: -609.433166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.433166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.925742 (E_RNA) where: Base-Base interactions energy: -437.980 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.001 local terms energy: -172.521665 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -594.523498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.523498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654447 (E_RNA) where: Base-Base interactions energy: -443.612 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.002 local terms energy: -151.040667 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -52.044 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: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -543.099286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.099286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.671897 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -151.887 Base-Backbone interact. energy: 4.244 local terms energy: -149.925896 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -538.434720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.434720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.524166 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -149.406 Base-Backbone interact. energy: -0.864 local terms energy: -143.086086 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -41.388 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: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -541.166675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.166675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.841654 (E_RNA) where: Base-Base interactions energy: -400.767 where: short stacking energy: -145.725 Base-Backbone interact. energy: 2.378 local terms energy: -143.452291 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -502.597125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.597125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.728406 (E_RNA) where: Base-Base interactions energy: -378.815 where: short stacking energy: -139.985 Base-Backbone interact. energy: 0.990 local terms energy: -125.903836 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -37.087 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: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -499.441196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.441196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.576974 (E_RNA) where: Base-Base interactions energy: -385.158 where: short stacking energy: -137.575 Base-Backbone interact. energy: -0.137 local terms energy: -115.281740 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -437.072465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.072465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.623262 (E_RNA) where: Base-Base interactions energy: -321.910 where: short stacking energy: -122.812 Base-Backbone interact. energy: -1.019 local terms energy: -124.694093 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 10.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -619.351372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.351372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.523879 (E_RNA) where: Base-Base interactions energy: -455.624 where: short stacking energy: -176.784 Base-Backbone interact. energy: -0.217 local terms energy: -163.683168 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -607.283582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.283582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.297220 (E_RNA) where: Base-Base interactions energy: -450.539 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.000 local terms energy: -156.758404 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -603.382064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.382064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.520612 (E_RNA) where: Base-Base interactions energy: -439.793 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.486 local terms energy: -163.240714 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -600.994253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.994253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.166704 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.002 local terms energy: -162.142602 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -540.627217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.627217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.773464 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -148.954 Base-Backbone interact. energy: 2.866 local terms energy: -147.097164 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -528.226445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.226445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.966255 (E_RNA) where: Base-Base interactions energy: -388.813 where: short stacking energy: -146.274 Base-Backbone interact. energy: 1.670 local terms energy: -141.823108 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -531.654235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.654235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.943249 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -144.714 Base-Backbone interact. energy: 1.676 local terms energy: -133.309083 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -512.294458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.294458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.975127 (E_RNA) where: Base-Base interactions energy: -394.845 where: short stacking energy: -151.587 Base-Backbone interact. energy: -0.887 local terms energy: -118.243211 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -500.887417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.887417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.205209 (E_RNA) where: Base-Base interactions energy: -368.429 where: short stacking energy: -140.755 Base-Backbone interact. energy: -0.633 local terms energy: -135.935229 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -433.335649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.335649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.163382 (E_RNA) where: Base-Base interactions energy: -323.016 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.864 local terms energy: -123.284071 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 13.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -606.092790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.092790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.509707 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -171.781 Base-Backbone interact. energy: -0.125 local terms energy: -172.105285 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -610.174856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.174856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.454670 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -172.789 Base-Backbone interact. energy: -0.280 local terms energy: -164.560023 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -593.720528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.720528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.243502 (E_RNA) where: Base-Base interactions energy: -435.955 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.001 local terms energy: -158.286863 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -50.926 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: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -600.485578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.485578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.588400 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -171.609 Base-Backbone interact. energy: -0.578 local terms energy: -161.039511 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -542.465603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.465603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.164939 (E_RNA) where: Base-Base interactions energy: -402.188 where: short stacking energy: -147.969 Base-Backbone interact. energy: -0.678 local terms energy: -141.298415 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 1.699 (S_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: 363 Temperature: 1.150000 Total energy: -544.519005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.519005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.773307 (E_RNA) where: Base-Base interactions energy: -400.170 where: short stacking energy: -146.328 Base-Backbone interact. energy: 1.253 local terms energy: -145.855698 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -39.874 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: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -529.313055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.313055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.700762 (E_RNA) where: Base-Base interactions energy: -399.937 where: short stacking energy: -150.736 Base-Backbone interact. energy: 0.406 local terms energy: -131.896128 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -511.276345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.276345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.495414 (E_RNA) where: Base-Base interactions energy: -385.207 where: short stacking energy: -147.224 Base-Backbone interact. energy: 1.274 local terms energy: -129.562446 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -513.359545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.359545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.411045 (E_RNA) where: Base-Base interactions energy: -381.317 where: short stacking energy: -144.830 Base-Backbone interact. energy: 0.475 local terms energy: -133.569348 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -407.735492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.735492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.222520 (E_RNA) where: Base-Base interactions energy: -311.872 where: short stacking energy: -116.193 Base-Backbone interact. energy: -0.342 local terms energy: -108.489982 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 12.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -616.799010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.799010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.056837 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.041 local terms energy: -169.687188 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -596.156892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.156892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.042347 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.006 local terms energy: -157.085806 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -600.979771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.338309 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.000 local terms energy: -174.307779 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -585.493439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.493439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.926468 (E_RNA) where: Base-Base interactions energy: -438.586 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.004 local terms energy: -148.189069 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -543.012325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.012325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.402408 (E_RNA) where: Base-Base interactions energy: -405.212 where: short stacking energy: -149.210 Base-Backbone interact. energy: -0.855 local terms energy: -137.335718 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -542.104913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.104913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.777333 (E_RNA) where: Base-Base interactions energy: -409.889 where: short stacking energy: -151.659 Base-Backbone interact. energy: 2.842 local terms energy: -135.730740 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -515.855322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.855322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.627428 (E_RNA) where: Base-Base interactions energy: -396.966 where: short stacking energy: -146.591 Base-Backbone interact. energy: 3.766 local terms energy: -124.427174 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 1.772 (S_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: 364 Temperature: 1.250000 Total energy: -535.729115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.729115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.261243 (E_RNA) where: Base-Base interactions energy: -406.983 where: short stacking energy: -154.182 Base-Backbone interact. energy: 1.618 local terms energy: -131.816859 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -505.321989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.321989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.434229 (E_RNA) where: Base-Base interactions energy: -385.581 where: short stacking energy: -139.913 Base-Backbone interact. energy: 1.747 local terms energy: -122.600466 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 1.112 (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: 364 Temperature: 1.350000 Total energy: -367.971792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.971792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.999771 (E_RNA) where: Base-Base interactions energy: -277.845 where: short stacking energy: -97.543 Base-Backbone interact. energy: -0.026 local terms energy: -102.951641 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 12.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -613.000219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.000219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.046027 (E_RNA) where: Base-Base interactions energy: -441.080 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.281 local terms energy: -171.685371 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -600.909070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.909070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.008647 (E_RNA) where: Base-Base interactions energy: -447.828 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.007 local terms energy: -153.173641 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -601.025440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.025440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.315235 (E_RNA) where: Base-Base interactions energy: -441.010 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.001 local terms energy: -160.304303 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -588.746801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.746801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.018659 (E_RNA) where: Base-Base interactions energy: -433.039 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.042 local terms energy: -156.085556 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -546.649793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.649793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.752314 (E_RNA) where: Base-Base interactions energy: -403.037 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.008 local terms energy: -144.707306 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -41.545 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: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -533.069106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.069106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.003766 (E_RNA) where: Base-Base interactions energy: -389.033 where: short stacking energy: -152.221 Base-Backbone interact. energy: 1.053 local terms energy: -146.023203 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -41.321 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: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -534.662777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.662777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.764335 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -145.384 Base-Backbone interact. energy: 2.548 local terms energy: -143.714396 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 2.102 (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: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -510.824474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.824474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.537748 (E_RNA) where: Base-Base interactions energy: -380.573 where: short stacking energy: -142.927 Base-Backbone interact. energy: 1.502 local terms energy: -134.466646 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -512.587029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.587029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.347942 (E_RNA) where: Base-Base interactions energy: -394.345 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.824 local terms energy: -118.178589 where: bonds (distance) C4'-P energy: -7.015 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -492.179831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.179831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.093952 (E_RNA) where: Base-Base interactions energy: -371.381 where: short stacking energy: -137.190 Base-Backbone interact. energy: 0.846 local terms energy: -122.559232 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -622.550392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.550392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.626047 (E_RNA) where: Base-Base interactions energy: -455.914 where: short stacking energy: -179.586 Base-Backbone interact. energy: -0.691 local terms energy: -166.020310 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -599.272462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.272462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.446766 (E_RNA) where: Base-Base interactions energy: -424.238 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.814 local terms energy: -174.395399 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -606.471366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.471366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.589461 (E_RNA) where: Base-Base interactions energy: -447.373 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.290 local terms energy: -158.926975 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -52.454 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: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -584.669375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.669375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.247603 (E_RNA) where: Base-Base interactions energy: -439.566 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.001 local terms energy: -146.064690 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -546.636240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.636240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.002368 (E_RNA) where: Base-Base interactions energy: -403.653 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.341 local terms energy: -145.008546 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 2.366 (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: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -539.607350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.607350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.147222 (E_RNA) where: Base-Base interactions energy: -394.039 where: short stacking energy: -144.865 Base-Backbone interact. energy: -0.073 local terms energy: -146.035460 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -513.426883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.426883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.148385 (E_RNA) where: Base-Base interactions energy: -387.172 where: short stacking energy: -148.717 Base-Backbone interact. energy: 1.079 local terms energy: -129.055219 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 1.722 (S_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: 366 Temperature: 1.250000 Total energy: -529.196154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.196154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.864046 (E_RNA) where: Base-Base interactions energy: -395.523 where: short stacking energy: -144.769 Base-Backbone interact. energy: 2.811 local terms energy: -137.152531 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -520.613880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.613880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.094898 (E_RNA) where: Base-Base interactions energy: -385.632 where: short stacking energy: -138.692 Base-Backbone interact. energy: 1.669 local terms energy: -137.132542 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -501.398978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.398978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.833388 (E_RNA) where: Base-Base interactions energy: -376.247 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.050 local terms energy: -126.682280 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -614.477061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.477061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.523825 (E_RNA) where: Base-Base interactions energy: -449.748 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.001 local terms energy: -165.654533 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -595.726747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.726747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.814587 (E_RNA) where: Base-Base interactions energy: -436.007 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.070 local terms energy: -159.737478 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -609.667039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.667039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.979330 (E_RNA) where: Base-Base interactions energy: -440.362 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.006 local terms energy: -169.611267 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -583.934912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.934912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.880188 (E_RNA) where: Base-Base interactions energy: -430.214 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.042 local terms energy: -154.624194 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -545.135811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.135811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.359809 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -155.473 Base-Backbone interact. energy: -1.568 local terms energy: -137.546807 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -528.208669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.208669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.872214 (E_RNA) where: Base-Base interactions energy: -391.234 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.784 local terms energy: -138.854407 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -510.982389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.982389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.962952 (E_RNA) where: Base-Base interactions energy: -384.146 where: short stacking energy: -143.275 Base-Backbone interact. energy: 0.680 local terms energy: -128.496281 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -525.991383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.991383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.504205 (E_RNA) where: Base-Base interactions energy: -392.116 where: short stacking energy: -145.989 Base-Backbone interact. energy: 0.969 local terms energy: -135.356785 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -37.313 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: 367 Temperature: 1.300000 Total energy: -494.774204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.774204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.693244 (E_RNA) where: Base-Base interactions energy: -371.537 where: short stacking energy: -138.418 Base-Backbone interact. energy: -2.263 local terms energy: -124.893342 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 3.919 (S_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: 367 Temperature: 1.350000 Total energy: -509.809764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.809764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.725373 (E_RNA) where: Base-Base interactions energy: -378.795 where: short stacking energy: -131.410 Base-Backbone interact. energy: -0.546 local terms energy: -132.384577 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -34.816 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: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -602.931963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.931963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.206019 (E_RNA) where: Base-Base interactions energy: -445.387 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.126 local terms energy: -157.692767 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -51.083 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: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -604.496660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.496660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.874188 (E_RNA) where: Base-Base interactions energy: -442.751 where: short stacking energy: -174.959 Base-Backbone interact. energy: -0.000 local terms energy: -162.123450 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -590.040450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357406 (E_RNA) where: Base-Base interactions energy: -438.899 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.003 local terms energy: -151.455558 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -47.874 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: 368 Temperature: 1.050000 Total energy: -606.039400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.039400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.343272 (E_RNA) where: Base-Base interactions energy: -450.360 where: short stacking energy: -175.755 Base-Backbone interact. energy: -0.000 local terms energy: -155.983379 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -547.678118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.678118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.055933 (E_RNA) where: Base-Base interactions energy: -403.521 where: short stacking energy: -145.197 Base-Backbone interact. energy: 0.640 local terms energy: -145.174454 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -37.275 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: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -536.108550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.108550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.451906 (E_RNA) where: Base-Base interactions energy: -403.437 where: short stacking energy: -149.638 Base-Backbone interact. energy: 0.338 local terms energy: -133.352441 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -40.425 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: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -542.005210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.005210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.227599 (E_RNA) where: Base-Base interactions energy: -397.898 where: short stacking energy: -145.222 Base-Backbone interact. energy: -1.024 local terms energy: -144.305805 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -509.319986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.319986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.302138 (E_RNA) where: Base-Base interactions energy: -377.492 where: short stacking energy: -138.518 Base-Backbone interact. energy: 0.505 local terms energy: -133.314874 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -521.233867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.233867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.592511 (E_RNA) where: Base-Base interactions energy: -390.089 where: short stacking energy: -142.146 Base-Backbone interact. energy: -0.114 local terms energy: -131.389142 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -492.102471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.102471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.158796 (E_RNA) where: Base-Base interactions energy: -364.156 where: short stacking energy: -132.065 Base-Backbone interact. energy: -1.066 local terms energy: -127.936397 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 1.056 (S_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: 369 Temperature: 0.900000 Total energy: -598.343728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.343728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.666204 (E_RNA) where: Base-Base interactions energy: -443.152 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.038 local terms energy: -155.476249 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -596.202559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542721 (E_RNA) where: Base-Base interactions energy: -443.977 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.000 local terms energy: -152.571220 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -587.822970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.822970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.348899 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.000 local terms energy: -154.567503 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -48.068 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: 369 Temperature: 1.050000 Total energy: -595.226980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.226980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.566973 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.000 local terms energy: -163.316291 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -543.440062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.911022 (E_RNA) where: Base-Base interactions energy: -403.731 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.065 local terms energy: -140.115949 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -534.616290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.616290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.867019 (E_RNA) where: Base-Base interactions energy: -400.062 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.575 local terms energy: -135.229796 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -539.296529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.296529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.614733 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -154.818 Base-Backbone interact. energy: 0.982 local terms energy: -135.287890 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -505.599529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.599529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.679831 (E_RNA) where: Base-Base interactions energy: -377.283 where: short stacking energy: -130.628 Base-Backbone interact. energy: -0.058 local terms energy: -129.338863 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -509.479486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.479486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.670364 (E_RNA) where: Base-Base interactions energy: -381.279 where: short stacking energy: -142.431 Base-Backbone interact. energy: 2.691 local terms energy: -134.081935 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -506.934477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.934477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.923470 (E_RNA) where: Base-Base interactions energy: -380.052 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.816 local terms energy: -129.055347 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 2.989 (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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -607.309440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.309440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.583531 (E_RNA) where: Base-Base interactions energy: -445.580 where: short stacking energy: -176.419 Base-Backbone interact. energy: -0.001 local terms energy: -162.002410 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.894 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -599.211293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.211293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.360657 (E_RNA) where: Base-Base interactions energy: -446.029 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.331 local terms energy: -153.001099 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -48.960 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: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -601.686133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.686133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.961270 (E_RNA) where: Base-Base interactions energy: -438.222 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.041 local terms energy: -163.698608 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -592.969907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050116 (E_RNA) where: Base-Base interactions energy: -441.425 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.331 local terms energy: -151.950719 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -554.035835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.035835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.334490 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.672 local terms energy: -142.566995 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -522.770764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.770764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.955753 (E_RNA) where: Base-Base interactions energy: -390.069 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.677 local terms energy: -133.209618 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -525.717027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.717027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.731867 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -149.875 Base-Backbone interact. energy: 0.491 local terms energy: -133.792443 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -44.794 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: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -532.966684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.966684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.436907 (E_RNA) where: Base-Base interactions energy: -396.428 where: short stacking energy: -149.639 Base-Backbone interact. energy: 0.966 local terms energy: -137.975406 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -524.515745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.515745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.684547 (E_RNA) where: Base-Base interactions energy: -388.956 where: short stacking energy: -138.952 Base-Backbone interact. energy: -0.633 local terms energy: -138.095217 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -38.751 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: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -487.856891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.856891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.155261 (E_RNA) where: Base-Base interactions energy: -370.126 where: short stacking energy: -140.827 Base-Backbone interact. energy: 2.288 local terms energy: -124.318062 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -598.984310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.984310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681597 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.045 local terms energy: -162.732878 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -600.631590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.631590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.062654 (E_RNA) where: Base-Base interactions energy: -442.578 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.004 local terms energy: -158.480807 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.456 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -588.597690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.597690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.013496 (E_RNA) where: Base-Base interactions energy: -431.151 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.025 local terms energy: -157.837588 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -47.940 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -554.458845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.458845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.160146 (E_RNA) where: Base-Base interactions energy: -408.128 where: short stacking energy: -152.338 Base-Backbone interact. energy: -0.796 local terms energy: -146.236595 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -38.394 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: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -581.101682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.101682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.421241 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.216 local terms energy: -159.092768 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -530.420775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.420775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.659136 (E_RNA) where: Base-Base interactions energy: -398.273 where: short stacking energy: -148.296 Base-Backbone interact. energy: 0.708 local terms energy: -134.093975 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -39.672 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -531.176953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.176953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.202768 (E_RNA) where: Base-Base interactions energy: -385.546 where: short stacking energy: -137.798 Base-Backbone interact. energy: 4.238 local terms energy: -150.894799 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -42.267 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: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -503.667182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.667182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.656427 (E_RNA) where: Base-Base interactions energy: -369.554 where: short stacking energy: -137.185 Base-Backbone interact. energy: -2.078 local terms energy: -139.024808 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -512.532529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.532529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.597274 (E_RNA) where: Base-Base interactions energy: -377.770 where: short stacking energy: -146.626 Base-Backbone interact. energy: -1.633 local terms energy: -134.194905 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 1.065 (S_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: 371 Temperature: 1.350000 Total energy: -475.772150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.772150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.318271 (E_RNA) where: Base-Base interactions energy: -352.824 where: short stacking energy: -124.977 Base-Backbone interact. energy: 3.643 local terms energy: -128.137675 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -611.701704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.701704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.891456 (E_RNA) where: Base-Base interactions energy: -447.711 where: short stacking energy: -175.573 Base-Backbone interact. energy: -0.239 local terms energy: -163.940965 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.484 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -594.478800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.598620 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.280 local terms energy: -156.879399 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -571.357557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.357557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.720177 (E_RNA) where: Base-Base interactions energy: -418.497 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.225 local terms energy: -152.998345 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -586.074047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.074047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.642822 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.362 local terms energy: -159.422651 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -585.988201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.988201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.655812 (E_RNA) where: Base-Base interactions energy: -435.187 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.001 local terms energy: -153.169150 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -527.046429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.046429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.984651 (E_RNA) where: Base-Base interactions energy: -392.326 where: short stacking energy: -149.308 Base-Backbone interact. energy: 2.585 local terms energy: -141.242946 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -41.471 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: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -514.580874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.580874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.066825 (E_RNA) where: Base-Base interactions energy: -386.828 where: short stacking energy: -150.412 Base-Backbone interact. energy: -1.224 local terms energy: -131.014798 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 4.486 (S_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: 372 Temperature: 1.250000 Total energy: -506.666659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.666659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.096180 (E_RNA) where: Base-Base interactions energy: -393.429 where: short stacking energy: -140.315 Base-Backbone interact. energy: 1.922 local terms energy: -115.591844 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.430 (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: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -495.741999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.741999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.694835 (E_RNA) where: Base-Base interactions energy: -377.139 where: short stacking energy: -140.304 Base-Backbone interact. energy: 2.754 local terms energy: -123.310007 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -496.109567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.109567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.640195 (E_RNA) where: Base-Base interactions energy: -364.614 where: short stacking energy: -134.724 Base-Backbone interact. energy: -0.303 local terms energy: -132.722793 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -38.645 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: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -615.453675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.453675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.668015 (E_RNA) where: Base-Base interactions energy: -453.733 where: short stacking energy: -176.311 Base-Backbone interact. energy: -0.157 local terms energy: -161.778800 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -592.978284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.978284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133514 (E_RNA) where: Base-Base interactions energy: -440.766 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.005 local terms energy: -152.362207 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -583.383392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.383392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.931791 (E_RNA) where: Base-Base interactions energy: -425.653 where: short stacking energy: -159.404 Base-Backbone interact. energy: -1.118 local terms energy: -157.161077 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -592.212209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.212209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.352621 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.000 local terms energy: -157.341329 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -567.946393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.946393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.185513 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -156.312 Base-Backbone interact. energy: 0.396 local terms energy: -150.936311 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -47.281 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: 373 Temperature: 1.150000 Total energy: -519.538250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.538250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.381627 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -142.242 Base-Backbone interact. energy: -0.814 local terms energy: -135.217538 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -513.702530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.702530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.485020 (E_RNA) where: Base-Base interactions energy: -383.274 where: short stacking energy: -141.875 Base-Backbone interact. energy: -0.389 local terms energy: -131.821141 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -522.994866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.994866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.283787 (E_RNA) where: Base-Base interactions energy: -399.145 where: short stacking energy: -147.247 Base-Backbone interact. energy: 3.849 local terms energy: -127.988140 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -508.575334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.575334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.481021 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -139.768 Base-Backbone interact. energy: -0.670 local terms energy: -129.080251 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -483.759633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.759633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.244064 (E_RNA) where: Base-Base interactions energy: -362.320 where: short stacking energy: -129.883 Base-Backbone interact. energy: -0.222 local terms energy: -121.702913 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -613.569598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.569598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.659815 (E_RNA) where: Base-Base interactions energy: -445.999 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.001 local terms energy: -167.660330 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -595.040804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.040804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.276880 (E_RNA) where: Base-Base interactions energy: -443.377 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.333 local terms energy: -151.566603 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -596.236862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.236862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.473742 (E_RNA) where: Base-Base interactions energy: -444.586 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.014 local terms energy: -151.873242 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -549.868155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.868155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.333384 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -155.048 Base-Backbone interact. energy: 2.292 local terms energy: -149.458604 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -40.119 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: 374 Temperature: 1.100000 Total energy: -575.791157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.209374 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.050 local terms energy: -145.760582 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -49.401 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: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -544.667550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.667550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.123189 (E_RNA) where: Base-Base interactions energy: -410.819 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.897 local terms energy: -133.407172 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -40.999 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: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -526.121375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.121375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.651697 (E_RNA) where: Base-Base interactions energy: -390.718 where: short stacking energy: -142.749 Base-Backbone interact. energy: 0.129 local terms energy: -137.296519 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -503.753526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.753526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.532000 (E_RNA) where: Base-Base interactions energy: -376.044 where: short stacking energy: -134.840 Base-Backbone interact. energy: 2.230 local terms energy: -131.718590 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -496.648189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.648189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.093580 (E_RNA) where: Base-Base interactions energy: -370.184 where: short stacking energy: -133.187 Base-Backbone interact. energy: 2.086 local terms energy: -128.995557 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -492.552793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.552793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.227905 (E_RNA) where: Base-Base interactions energy: -378.198 where: short stacking energy: -141.967 Base-Backbone interact. energy: 0.240 local terms energy: -115.269749 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -608.951090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.951090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.089591 (E_RNA) where: Base-Base interactions energy: -445.627 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.046 local terms energy: -163.416912 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -48.742 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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -599.977554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.977554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.225195 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.001 local terms energy: -155.855700 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.189 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: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -596.858493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.858493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952700 (E_RNA) where: Base-Base interactions energy: -429.778 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.001 local terms energy: -167.173963 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -559.229275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.229275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.926371 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -157.790 Base-Backbone interact. energy: 0.910 local terms energy: -140.330528 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -587.753797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.753797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.862162 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.005 local terms energy: -150.099264 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.701 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: 375 Temperature: 1.150000 Total energy: -532.385725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.385725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.123692 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -147.649 Base-Backbone interact. energy: 1.281 local terms energy: -143.700621 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -535.125038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.125038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.206562 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -153.779 Base-Backbone interact. energy: -1.230 local terms energy: -127.571380 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -503.500564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.500564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.440485 (E_RNA) where: Base-Base interactions energy: -387.212 where: short stacking energy: -140.395 Base-Backbone interact. energy: 2.203 local terms energy: -119.431374 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -502.943613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.943613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.640439 (E_RNA) where: Base-Base interactions energy: -371.672 where: short stacking energy: -142.802 Base-Backbone interact. energy: 1.712 local terms energy: -134.680863 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -497.861891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.861891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.000489 (E_RNA) where: Base-Base interactions energy: -365.471 where: short stacking energy: -139.376 Base-Backbone interact. energy: -0.085 local terms energy: -135.444071 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -607.568160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.568160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.837131 (E_RNA) where: Base-Base interactions energy: -448.108 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.002 local terms energy: -159.727433 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -50.053 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: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -598.937228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.937228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.230818 (E_RNA) where: Base-Base interactions energy: -449.234 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.289 local terms energy: -149.707295 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -47.622 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: 376 Temperature: 1.000000 Total energy: -603.338891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.338891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.546627 (E_RNA) where: Base-Base interactions energy: -445.387 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.001 local terms energy: -158.157864 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -559.725983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.725983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.959984 (E_RNA) where: Base-Base interactions energy: -415.609 where: short stacking energy: -149.275 Base-Backbone interact. energy: 1.274 local terms energy: -145.624571 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -39.281 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: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -577.550262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.550262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.858594 (E_RNA) where: Base-Base interactions energy: -424.813 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.003 local terms energy: -153.042915 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -533.958949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.958949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.162556 (E_RNA) where: Base-Base interactions energy: -408.500 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.443 local terms energy: -127.525628 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -538.308929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.308929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.247407 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -146.901 Base-Backbone interact. energy: -0.754 local terms energy: -143.674621 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -42.486 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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -515.641917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.641917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.421495 (E_RNA) where: Base-Base interactions energy: -383.044 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.408 local terms energy: -134.969899 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -495.495803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.495803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.399066 (E_RNA) where: Base-Base interactions energy: -365.498 where: short stacking energy: -132.313 Base-Backbone interact. energy: -0.641 local terms energy: -132.260302 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -488.435802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.435802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.261005 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -126.282 Base-Backbone interact. energy: 2.176 local terms energy: -122.098391 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -612.137201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.137201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.395802 (E_RNA) where: Base-Base interactions energy: -445.671 where: short stacking energy: -174.686 Base-Backbone interact. energy: -0.041 local terms energy: -167.150972 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -597.826861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.826861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.470872 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -176.925 Base-Backbone interact. energy: -0.250 local terms energy: -157.346708 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.067 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: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -597.034971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.034971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.565148 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.123 local terms energy: -165.276981 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -591.887263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.887263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.317094 (E_RNA) where: Base-Base interactions energy: -444.054 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.006 local terms energy: -148.257321 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -544.351474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.351474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.073741 (E_RNA) where: Base-Base interactions energy: -407.966 where: short stacking energy: -151.250 Base-Backbone interact. energy: -1.081 local terms energy: -136.027059 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -39.393 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: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -537.769463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.769463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.538011 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -139.817 Base-Backbone interact. energy: 2.180 local terms energy: -142.452832 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -510.106246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.106246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.355573 (E_RNA) where: Base-Base interactions energy: -385.452 where: short stacking energy: -141.093 Base-Backbone interact. energy: -1.523 local terms energy: -125.909854 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -506.924916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.924916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.749433 (E_RNA) where: Base-Base interactions energy: -370.775 where: short stacking energy: -134.272 Base-Backbone interact. energy: 0.813 local terms energy: -141.787022 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -498.302582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.302582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.532965 (E_RNA) where: Base-Base interactions energy: -371.149 where: short stacking energy: -139.972 Base-Backbone interact. energy: 0.912 local terms energy: -130.296154 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -500.383408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.383408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.344789 (E_RNA) where: Base-Base interactions energy: -371.008 where: short stacking energy: -144.451 Base-Backbone interact. energy: 4.555 local terms energy: -134.891969 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -610.064030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.064030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.152226 (E_RNA) where: Base-Base interactions energy: -452.588 where: short stacking energy: -177.520 Base-Backbone interact. energy: -0.049 local terms energy: -157.515240 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -48.634 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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -610.384235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.384235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.508152 (E_RNA) where: Base-Base interactions energy: -452.963 where: short stacking energy: -179.145 Base-Backbone interact. energy: -0.000 local terms energy: -157.544722 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -48.874 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: 378 Temperature: 1.000000 Total energy: -598.332703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.332703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.944529 (E_RNA) where: Base-Base interactions energy: -446.989 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.002 local terms energy: -151.953650 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -597.275615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.275615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.865450 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.000 local terms energy: -163.985622 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -538.334255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.334255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.608816 (E_RNA) where: Base-Base interactions energy: -401.806 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.412 local terms energy: -136.391027 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -535.986989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.986989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.149456 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -155.420 Base-Backbone interact. energy: 1.229 local terms energy: -138.537800 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -529.457508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.457508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.343361 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -147.809 Base-Backbone interact. energy: 0.762 local terms energy: -132.058160 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -498.336940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.336940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.877486 (E_RNA) where: Base-Base interactions energy: -382.679 where: short stacking energy: -132.380 Base-Backbone interact. energy: 4.026 local terms energy: -122.224582 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -537.427983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.427983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.677747 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -156.356 Base-Backbone interact. energy: 1.832 local terms energy: -137.239274 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -43.880 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: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -478.899444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.899444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.882619 (E_RNA) where: Base-Base interactions energy: -361.715 where: short stacking energy: -128.779 Base-Backbone interact. energy: 0.503 local terms energy: -120.670709 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -603.267899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.267899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.586505 (E_RNA) where: Base-Base interactions energy: -441.838 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.050 local terms energy: -161.698136 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -605.757475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.757475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.215702 (E_RNA) where: Base-Base interactions energy: -451.550 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.619 local terms energy: -154.047504 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -47.837 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: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -594.092472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.092472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.535040 (E_RNA) where: Base-Base interactions energy: -447.939 where: short stacking energy: -173.540 Base-Backbone interact. energy: -0.001 local terms energy: -146.595069 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -50.543 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -542.965900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.965900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.964004 (E_RNA) where: Base-Base interactions energy: -405.434 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.511 local terms energy: -138.019189 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -576.257342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.257342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.348009 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.003 local terms energy: -148.350882 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -536.888291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.888291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.183851 (E_RNA) where: Base-Base interactions energy: -397.869 where: short stacking energy: -152.402 Base-Backbone interact. energy: -0.904 local terms energy: -139.410891 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -530.325011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.325011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.419410 (E_RNA) where: Base-Base interactions energy: -394.701 where: short stacking energy: -149.484 Base-Backbone interact. energy: -0.823 local terms energy: -135.895459 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -515.223204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.223204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.861069 (E_RNA) where: Base-Base interactions energy: -385.077 where: short stacking energy: -147.095 Base-Backbone interact. energy: -1.234 local terms energy: -129.550757 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -36.827 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: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -498.122612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.122612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.980956 (E_RNA) where: Base-Base interactions energy: -373.227 where: short stacking energy: -128.158 Base-Backbone interact. energy: -0.932 local terms energy: -129.821390 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 5.858 (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: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -481.586769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.586769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.656802 (E_RNA) where: Base-Base interactions energy: -371.727 where: short stacking energy: -134.138 Base-Backbone interact. energy: 3.839 local terms energy: -116.769708 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -612.870652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.870652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.123347 (E_RNA) where: Base-Base interactions energy: -450.212 where: short stacking energy: -175.921 Base-Backbone interact. energy: -0.241 local terms energy: -162.923383 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -609.537528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.537528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.742711 (E_RNA) where: Base-Base interactions energy: -446.763 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.001 local terms energy: -162.978317 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -591.535146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.535146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.730916 (E_RNA) where: Base-Base interactions energy: -435.881 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.005 local terms energy: -155.844995 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -48.060 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -553.604483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.604483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.034851 (E_RNA) where: Base-Base interactions energy: -403.705 where: short stacking energy: -149.519 Base-Backbone interact. energy: -0.589 local terms energy: -152.741021 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -42.265 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -586.772290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.772290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.541071 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.000 local terms energy: -150.886943 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -524.437157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.437157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.691541 (E_RNA) where: Base-Base interactions energy: -379.664 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.096 local terms energy: -151.931959 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 7.254 (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: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -524.137026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.137026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.477053 (E_RNA) where: Base-Base interactions energy: -390.194 where: short stacking energy: -143.130 Base-Backbone interact. energy: -3.020 local terms energy: -131.263159 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -40.389 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -515.450584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.450584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.206597 (E_RNA) where: Base-Base interactions energy: -389.767 where: short stacking energy: -148.096 Base-Backbone interact. energy: 1.286 local terms energy: -130.725827 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -501.959384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.959384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.933370 (E_RNA) where: Base-Base interactions energy: -382.942 where: short stacking energy: -144.749 Base-Backbone interact. energy: 2.982 local terms energy: -122.972866 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -481.002740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.002740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.541266 (E_RNA) where: Base-Base interactions energy: -362.270 where: short stacking energy: -129.672 Base-Backbone interact. energy: -0.598 local terms energy: -120.673757 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -609.400079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.400079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.510719 (E_RNA) where: Base-Base interactions energy: -441.318 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.001 local terms energy: -169.306181 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -605.558353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.558353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.204928 (E_RNA) where: Base-Base interactions energy: -444.909 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.001 local terms energy: -161.295232 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -50.014 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -593.338734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.338734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.774790 (E_RNA) where: Base-Base interactions energy: -437.373 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.691 local terms energy: -155.710828 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -589.051191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.051191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239044 (E_RNA) where: Base-Base interactions energy: -439.697 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.013 local terms energy: -149.529231 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -531.002585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.002585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.607090 (E_RNA) where: Base-Base interactions energy: -397.835 where: short stacking energy: -141.603 Base-Backbone interact. energy: -0.102 local terms energy: -136.670423 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 3.605 (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: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -529.477336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.477336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.805596 (E_RNA) where: Base-Base interactions energy: -403.338 where: short stacking energy: -152.843 Base-Backbone interact. energy: -1.263 local terms energy: -129.205088 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -515.411112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.411112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.108170 (E_RNA) where: Base-Base interactions energy: -379.223 where: short stacking energy: -142.208 Base-Backbone interact. energy: -1.173 local terms energy: -137.712969 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -514.913967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.913967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.813109 (E_RNA) where: Base-Base interactions energy: -388.106 where: short stacking energy: -149.872 Base-Backbone interact. energy: 1.542 local terms energy: -130.249284 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -480.158188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.158188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.495395 (E_RNA) where: Base-Base interactions energy: -355.177 where: short stacking energy: -129.223 Base-Backbone interact. energy: -0.585 local terms energy: -126.733116 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -35.096 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: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -472.682925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.682925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.453288 (E_RNA) where: Base-Base interactions energy: -350.394 where: short stacking energy: -131.390 Base-Backbone interact. energy: 0.676 local terms energy: -126.987297 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -618.525325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.525325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.597164 (E_RNA) where: Base-Base interactions energy: -447.685 where: short stacking energy: -173.889 Base-Backbone interact. energy: -0.001 local terms energy: -170.910648 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -50.186 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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -606.976721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.976721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.724690 (E_RNA) where: Base-Base interactions energy: -441.211 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.001 local terms energy: -166.512549 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -604.995343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.995343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.190036 (E_RNA) where: Base-Base interactions energy: -437.591 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.238 local terms energy: -167.361070 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -593.338819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.338819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.588767 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.000 local terms energy: -156.881190 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -545.518628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.518628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.862633 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -146.950 Base-Backbone interact. energy: 0.116 local terms energy: -141.105995 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -545.963442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.963442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.773661 (E_RNA) where: Base-Base interactions energy: -411.729 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.186 local terms energy: -137.858932 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 3.810 (S_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: 382 Temperature: 1.200000 Total energy: -518.213352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.213352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.849202 (E_RNA) where: Base-Base interactions energy: -391.650 where: short stacking energy: -147.297 Base-Backbone interact. energy: 3.606 local terms energy: -130.805291 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -40.429 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: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -527.282590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.282590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.727486 (E_RNA) where: Base-Base interactions energy: -387.991 where: short stacking energy: -148.159 Base-Backbone interact. energy: 4.317 local terms energy: -145.054024 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -505.033114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.033114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.901565 (E_RNA) where: Base-Base interactions energy: -376.917 where: short stacking energy: -143.105 Base-Backbone interact. energy: -0.397 local terms energy: -130.587666 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -494.370826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.370826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.693479 (E_RNA) where: Base-Base interactions energy: -374.487 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.046 local terms energy: -122.160161 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -616.779057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.779057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.783525 (E_RNA) where: Base-Base interactions energy: -459.687 where: short stacking energy: -177.362 Base-Backbone interact. energy: -0.074 local terms energy: -157.114873 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -609.432657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.432657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.623539 (E_RNA) where: Base-Base interactions energy: -451.245 where: short stacking energy: -174.566 Base-Backbone interact. energy: -0.002 local terms energy: -158.377102 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -48.074 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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -598.161843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.161843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.361593 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.156 local terms energy: -165.259972 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -591.496062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.966796 (E_RNA) where: Base-Base interactions energy: -435.552 where: short stacking energy: -170.059 Base-Backbone interact. energy: -1.163 local terms energy: -155.251872 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -547.187382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.159459 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -152.201 Base-Backbone interact. energy: -1.352 local terms energy: -136.836471 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -542.233212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.233212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.914611 (E_RNA) where: Base-Base interactions energy: -404.885 where: short stacking energy: -152.713 Base-Backbone interact. energy: 3.475 local terms energy: -141.504303 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -514.729544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.729544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.567305 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -136.605 Base-Backbone interact. energy: 3.388 local terms energy: -132.594822 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -35.288 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -522.978417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.978417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.748400 (E_RNA) where: Base-Base interactions energy: -391.887 where: short stacking energy: -141.061 Base-Backbone interact. energy: 0.389 local terms energy: -133.250319 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -529.340010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.340010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.843922 (E_RNA) where: Base-Base interactions energy: -392.389 where: short stacking energy: -144.017 Base-Backbone interact. energy: 4.305 local terms energy: -143.760098 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 2.504 (S_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: 383 Temperature: 1.350000 Total energy: -471.694631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.694631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.479915 (E_RNA) where: Base-Base interactions energy: -353.035 where: short stacking energy: -138.146 Base-Backbone interact. energy: -0.530 local terms energy: -122.914964 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -616.108190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.108190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.579477 (E_RNA) where: Base-Base interactions energy: -453.808 where: short stacking energy: -177.221 Base-Backbone interact. energy: -0.001 local terms energy: -162.770784 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.744 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: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -607.064858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.064858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.295463 (E_RNA) where: Base-Base interactions energy: -447.826 where: short stacking energy: -175.503 Base-Backbone interact. energy: -0.002 local terms energy: -159.592102 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -608.504245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.504245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.623017 (E_RNA) where: Base-Base interactions energy: -442.001 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.001 local terms energy: -166.620508 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -50.948 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -585.933103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.933103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.641039 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.156 local terms energy: -153.101739 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -545.503144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.503144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.722606 (E_RNA) where: Base-Base interactions energy: -407.646 where: short stacking energy: -151.182 Base-Backbone interact. energy: 0.414 local terms energy: -138.490420 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -524.042059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.042059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.712614 (E_RNA) where: Base-Base interactions energy: -399.978 where: short stacking energy: -151.436 Base-Backbone interact. energy: 0.068 local terms energy: -126.802007 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 2.671 (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: 384 Temperature: 1.200000 Total energy: -526.734422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.734422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.997020 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.922 local terms energy: -127.268280 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -507.009683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.009683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.938443 (E_RNA) where: Base-Base interactions energy: -386.209 where: short stacking energy: -143.902 Base-Backbone interact. energy: 0.976 local terms energy: -122.704747 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -524.806222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.806222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.271696 (E_RNA) where: Base-Base interactions energy: -399.846 where: short stacking energy: -145.427 Base-Backbone interact. energy: 0.359 local terms energy: -125.784249 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -489.317550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.317550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.939218 (E_RNA) where: Base-Base interactions energy: -363.912 where: short stacking energy: -133.761 Base-Backbone interact. energy: 0.147 local terms energy: -130.174218 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -615.601082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.601082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.797993 (E_RNA) where: Base-Base interactions energy: -447.177 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.206 local terms energy: -168.415608 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.906 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: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -605.111457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.111457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587471 (E_RNA) where: Base-Base interactions energy: -439.737 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.002 local terms energy: -165.848211 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -596.905151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.026353 (E_RNA) where: Base-Base interactions energy: -445.853 where: short stacking energy: -174.968 Base-Backbone interact. energy: -0.299 local terms energy: -152.279163 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -589.160079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.160079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.487163 (E_RNA) where: Base-Base interactions energy: -431.741 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.004 local terms energy: -157.742038 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -551.770785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.770785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.246960 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -148.307 Base-Backbone interact. energy: 0.936 local terms energy: -136.559996 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -545.758778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.758778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.489817 (E_RNA) where: Base-Base interactions energy: -400.470 where: short stacking energy: -139.319 Base-Backbone interact. energy: -0.758 local terms energy: -145.261439 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -516.319332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.319332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.843838 (E_RNA) where: Base-Base interactions energy: -380.118 where: short stacking energy: -139.757 Base-Backbone interact. energy: 2.924 local terms energy: -140.650329 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -528.409113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.409113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.791873 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.652 local terms energy: -132.916230 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -524.668429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.668429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.734740 (E_RNA) where: Base-Base interactions energy: -392.297 where: short stacking energy: -144.777 Base-Backbone interact. energy: -0.529 local terms energy: -132.908634 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -491.175892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.175892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.206295 (E_RNA) where: Base-Base interactions energy: -382.917 where: short stacking energy: -139.038 Base-Backbone interact. energy: 6.200 local terms energy: -117.489835 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -34.320 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: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -613.697093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.697093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.877521 (E_RNA) where: Base-Base interactions energy: -448.535 where: short stacking energy: -174.629 Base-Backbone interact. energy: -0.007 local terms energy: -165.336090 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -607.463594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.463594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.682449 (E_RNA) where: Base-Base interactions energy: -445.593 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.001 local terms energy: -162.088944 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -605.507122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.507122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114858 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -171.929 Base-Backbone interact. energy: -0.001 local terms energy: -162.801478 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -51.225 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: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -583.594745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.753643 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.001 local terms energy: -150.743288 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -550.647243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.647243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.930335 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -158.740 Base-Backbone interact. energy: 5.292 local terms energy: -144.785483 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -538.847079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.847079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.291069 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -157.646 Base-Backbone interact. energy: 1.811 local terms energy: -140.167534 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -537.470128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.470128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.618495 (E_RNA) where: Base-Base interactions energy: -399.609 where: short stacking energy: -148.766 Base-Backbone interact. energy: 1.354 local terms energy: -141.112012 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -503.053070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.053070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.894158 (E_RNA) where: Base-Base interactions energy: -380.716 where: short stacking energy: -138.530 Base-Backbone interact. energy: 0.764 local terms energy: -124.942753 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 1.841 (S_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: 386 Temperature: 1.300000 Total energy: -520.758120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.758120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.350266 (E_RNA) where: Base-Base interactions energy: -392.295 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.530 local terms energy: -130.525072 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -498.991139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.991139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.700768 (E_RNA) where: Base-Base interactions energy: -375.789 where: short stacking energy: -134.064 Base-Backbone interact. energy: 0.022 local terms energy: -123.933889 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -35.584 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -612.289685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.289685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.461632 (E_RNA) where: Base-Base interactions energy: -436.459 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.001 local terms energy: -176.001573 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -52.824 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -609.390210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.390210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.687091 (E_RNA) where: Base-Base interactions energy: -448.210 where: short stacking energy: -173.577 Base-Backbone interact. energy: -0.630 local terms energy: -160.847156 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -48.350 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -612.498106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.498106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.046448 (E_RNA) where: Base-Base interactions energy: -444.785 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.165 local terms energy: -168.096512 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -589.463640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.463640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.298746 (E_RNA) where: Base-Base interactions energy: -431.726 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.241 local terms energy: -158.331872 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -51.138 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: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -541.625056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.625056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.577884 (E_RNA) where: Base-Base interactions energy: -404.586 where: short stacking energy: -150.283 Base-Backbone interact. energy: 3.038 local terms energy: -141.029620 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.953 (S_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: 387 Temperature: 1.150000 Total energy: -532.821387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.821387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.725445 (E_RNA) where: Base-Base interactions energy: -394.398 where: short stacking energy: -146.858 Base-Backbone interact. energy: 2.913 local terms energy: -142.467024 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -534.764134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.764134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.404379 (E_RNA) where: Base-Base interactions energy: -407.008 where: short stacking energy: -156.855 Base-Backbone interact. energy: 3.123 local terms energy: -131.519310 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -517.115614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.115614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.962253 (E_RNA) where: Base-Base interactions energy: -387.252 where: short stacking energy: -149.161 Base-Backbone interact. energy: 1.624 local terms energy: -134.334239 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 2.847 (S_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: 387 Temperature: 1.300000 Total energy: -490.988863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.988863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.029905 (E_RNA) where: Base-Base interactions energy: -367.567 where: short stacking energy: -142.494 Base-Backbone interact. energy: 1.312 local terms energy: -127.774556 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 3.041 (S_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: 387 Temperature: 1.350000 Total energy: -493.095845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.095845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.069184 (E_RNA) where: Base-Base interactions energy: -381.445 where: short stacking energy: -140.503 Base-Backbone interact. energy: 3.756 local terms energy: -116.379539 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -612.751613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.751613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.904654 (E_RNA) where: Base-Base interactions energy: -446.750 where: short stacking energy: -171.074 Base-Backbone interact. energy: -0.001 local terms energy: -166.153642 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -50.637 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: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -610.368651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.368651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.047757 (E_RNA) where: Base-Base interactions energy: -443.703 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.001 local terms energy: -167.343308 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -51.931 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: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -598.642940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.642940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.038159 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.126 local terms energy: -156.380861 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -49.661 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -596.501366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.501366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.796996 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.042 local terms energy: -156.959411 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -555.426573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.426573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.982545 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -156.628 Base-Backbone interact. energy: 2.441 local terms energy: -147.005986 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -527.249259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.249259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.415947 (E_RNA) where: Base-Base interactions energy: -395.734 where: short stacking energy: -145.169 Base-Backbone interact. energy: 2.167 local terms energy: -133.848931 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -542.435838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.435838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.360762 (E_RNA) where: Base-Base interactions energy: -401.865 where: short stacking energy: -148.376 Base-Backbone interact. energy: 2.753 local terms energy: -144.248329 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -507.717426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.717426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.817836 (E_RNA) where: Base-Base interactions energy: -380.164 where: short stacking energy: -136.782 Base-Backbone interact. energy: -0.915 local terms energy: -130.738684 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 4.100 (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: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -504.792809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.792809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.676670 (E_RNA) where: Base-Base interactions energy: -368.454 where: short stacking energy: -137.777 Base-Backbone interact. energy: -0.091 local terms energy: -137.398135 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -491.031303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.031303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.244113 (E_RNA) where: Base-Base interactions energy: -370.373 where: short stacking energy: -138.228 Base-Backbone interact. energy: -0.131 local terms energy: -122.740050 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -10.157 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -605.567945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.567945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.019118 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.157 local terms energy: -158.534419 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -608.870354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.870354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.019136 (E_RNA) where: Base-Base interactions energy: -437.747 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.003 local terms energy: -171.269189 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -601.865880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.865880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.441163 (E_RNA) where: Base-Base interactions energy: -442.220 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.001 local terms energy: -160.220083 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -601.968259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.201927 (E_RNA) where: Base-Base interactions energy: -438.081 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.004 local terms energy: -164.117662 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -541.674735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.674735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.182626 (E_RNA) where: Base-Base interactions energy: -399.437 where: short stacking energy: -146.735 Base-Backbone interact. energy: 1.120 local terms energy: -143.864804 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -542.611063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.611063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.815245 (E_RNA) where: Base-Base interactions energy: -408.183 where: short stacking energy: -147.950 Base-Backbone interact. energy: 3.969 local terms energy: -138.601509 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -38.855 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: 389 Temperature: 1.200000 Total energy: -526.108952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.108952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.680500 (E_RNA) where: Base-Base interactions energy: -392.517 where: short stacking energy: -140.619 Base-Backbone interact. energy: -1.405 local terms energy: -133.757686 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -517.549698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.549698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.198988 (E_RNA) where: Base-Base interactions energy: -381.025 where: short stacking energy: -135.636 Base-Backbone interact. energy: 0.207 local terms energy: -137.381477 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -494.399921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.399921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.725155 (E_RNA) where: Base-Base interactions energy: -376.941 where: short stacking energy: -132.309 Base-Backbone interact. energy: 0.389 local terms energy: -118.173005 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -498.241103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.241103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.977627 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.159 local terms energy: -120.434692 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -606.918992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.918992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.226284 (E_RNA) where: Base-Base interactions energy: -445.245 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.000 local terms energy: -161.980555 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -605.754999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.754999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.222431 (E_RNA) where: Base-Base interactions energy: -450.942 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.000 local terms energy: -155.279780 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.503 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: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -603.578965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.578965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.864056 (E_RNA) where: Base-Base interactions energy: -441.978 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.001 local terms energy: -161.884755 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -602.341507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.341507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.675910 (E_RNA) where: Base-Base interactions energy: -445.213 where: short stacking energy: -177.279 Base-Backbone interact. energy: -0.000 local terms energy: -157.462534 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -540.976949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.976949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.950002 (E_RNA) where: Base-Base interactions energy: -394.302 where: short stacking energy: -145.791 Base-Backbone interact. energy: 0.336 local terms energy: -147.983895 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -543.160914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.160914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.607946 (E_RNA) where: Base-Base interactions energy: -403.613 where: short stacking energy: -150.345 Base-Backbone interact. energy: 2.608 local terms energy: -142.603020 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -40.012 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: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -533.986709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.986709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.254716 (E_RNA) where: Base-Base interactions energy: -394.435 where: short stacking energy: -140.518 Base-Backbone interact. energy: -1.751 local terms energy: -139.562203 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -502.138511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.138511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.256377 (E_RNA) where: Base-Base interactions energy: -366.673 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.185 local terms energy: -138.398239 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -519.966123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.966123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.609276 (E_RNA) where: Base-Base interactions energy: -390.332 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.542 local terms energy: -130.084695 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -494.666313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.666313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.286771 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -141.982 Base-Backbone interact. energy: 1.935 local terms energy: -116.650573 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -608.284279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.284279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.428044 (E_RNA) where: Base-Base interactions energy: -448.015 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.001 local terms energy: -160.412253 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -50.010 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -600.669132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.669132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.454714 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.001 local terms energy: -168.170853 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.160 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: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -602.907472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.907472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.194076 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.000 local terms energy: -163.397835 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -49.647 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: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -560.429229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.429229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.603654 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -157.727 Base-Backbone interact. energy: 1.763 local terms energy: -143.916607 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -588.700322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.700322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.282023 (E_RNA) where: Base-Base interactions energy: -430.693 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.001 local terms energy: -158.587732 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -540.287262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.806267 (E_RNA) where: Base-Base interactions energy: -404.115 where: short stacking energy: -145.725 Base-Backbone interact. energy: -0.691 local terms energy: -137.025166 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -531.180288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.180288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.102857 (E_RNA) where: Base-Base interactions energy: -402.831 where: short stacking energy: -151.686 Base-Backbone interact. energy: 7.317 local terms energy: -136.588659 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -500.160131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.160131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.648801 (E_RNA) where: Base-Base interactions energy: -385.258 where: short stacking energy: -141.446 Base-Backbone interact. energy: -0.854 local terms energy: -119.065605 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -501.713932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.713932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.362301 (E_RNA) where: Base-Base interactions energy: -366.197 where: short stacking energy: -131.785 Base-Backbone interact. energy: -0.061 local terms energy: -139.104241 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -493.263955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.263955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.497676 (E_RNA) where: Base-Base interactions energy: -374.996 where: short stacking energy: -131.583 Base-Backbone interact. energy: 1.332 local terms energy: -120.833658 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -614.572241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.572241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.051781 (E_RNA) where: Base-Base interactions energy: -449.119 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.005 local terms energy: -165.928234 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -611.565137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.565137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.961473 (E_RNA) where: Base-Base interactions energy: -446.461 where: short stacking energy: -172.431 Base-Backbone interact. energy: -0.204 local terms energy: -165.296046 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -51.653 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -599.727696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.727696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.075295 (E_RNA) where: Base-Base interactions energy: -428.753 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.003 local terms energy: -171.318900 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -554.141522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.141522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.496070 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -154.101 Base-Backbone interact. energy: 0.571 local terms energy: -142.106341 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -586.673489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.673489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.937991 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.000 local terms energy: -152.769757 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -534.107933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.107933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.040544 (E_RNA) where: Base-Base interactions energy: -397.812 where: short stacking energy: -144.382 Base-Backbone interact. energy: 1.075 local terms energy: -138.303366 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -533.125959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.125959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.659211 (E_RNA) where: Base-Base interactions energy: -401.607 where: short stacking energy: -148.960 Base-Backbone interact. energy: 0.804 local terms energy: -132.855713 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -43.186 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: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -496.757818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.757818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.916553 (E_RNA) where: Base-Base interactions energy: -371.945 where: short stacking energy: -137.483 Base-Backbone interact. energy: -0.725 local terms energy: -126.246162 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -485.165318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.165318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.746814 (E_RNA) where: Base-Base interactions energy: -362.092 where: short stacking energy: -130.520 Base-Backbone interact. energy: -0.082 local terms energy: -124.572056 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -526.724701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.724701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.401250 (E_RNA) where: Base-Base interactions energy: -385.132 where: short stacking energy: -138.672 Base-Backbone interact. energy: -2.787 local terms energy: -139.741678 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -610.782575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.782575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.041415 (E_RNA) where: Base-Base interactions energy: -448.822 where: short stacking energy: -176.924 Base-Backbone interact. energy: -0.000 local terms energy: -162.218979 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -609.617405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.617405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.107580 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.001 local terms energy: -165.504947 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -50.573 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: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -602.287144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.287144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.167334 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.008 local terms energy: -164.950333 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -589.229058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.229058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.636913 (E_RNA) where: Base-Base interactions energy: -435.533 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.123 local terms energy: -153.980711 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -542.806045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.806045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.469127 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -153.875 Base-Backbone interact. energy: 0.950 local terms energy: -132.578080 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -40.510 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: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -559.681733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.681733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.502225 (E_RNA) where: Base-Base interactions energy: -410.475 where: short stacking energy: -154.195 Base-Backbone interact. energy: -1.508 local terms energy: -148.519049 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -42.425 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: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -514.857293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.857293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.485661 (E_RNA) where: Base-Base interactions energy: -374.418 where: short stacking energy: -139.797 Base-Backbone interact. energy: -1.438 local terms energy: -143.592664 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -515.751577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.751577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.916271 (E_RNA) where: Base-Base interactions energy: -390.085 where: short stacking energy: -147.508 Base-Backbone interact. energy: 3.504 local terms energy: -130.335485 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -42.685 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: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -493.456546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.456546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.036971 (E_RNA) where: Base-Base interactions energy: -358.987 where: short stacking energy: -133.171 Base-Backbone interact. energy: -1.043 local terms energy: -136.006830 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -504.136213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.136213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.866345 (E_RNA) where: Base-Base interactions energy: -375.191 where: short stacking energy: -139.325 Base-Backbone interact. energy: -0.473 local terms energy: -129.201847 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -622.098894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.098894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.445788 (E_RNA) where: Base-Base interactions energy: -451.063 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.289 local terms energy: -171.093597 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -610.721012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.721012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.928322 (E_RNA) where: Base-Base interactions energy: -450.469 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.638 local terms energy: -159.821053 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -50.088 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: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -598.113311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.635787 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.004 local terms energy: -159.066934 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -51.855 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: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -589.647765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.647765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.170593 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.000 local terms energy: -154.121445 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -552.357813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.357813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.712203 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -153.309 Base-Backbone interact. energy: 3.490 local terms energy: -141.799318 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -39.782 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -539.736644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.736644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.592714 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -151.975 Base-Backbone interact. energy: 2.240 local terms energy: -139.946624 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -522.189134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.189134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.811287 (E_RNA) where: Base-Base interactions energy: -390.954 where: short stacking energy: -147.412 Base-Backbone interact. energy: 0.891 local terms energy: -137.277985 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -513.193918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.193918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.304310 (E_RNA) where: Base-Base interactions energy: -368.855 where: short stacking energy: -132.645 Base-Backbone interact. energy: -0.767 local terms energy: -149.060331 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -523.829608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.829608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.290397 (E_RNA) where: Base-Base interactions energy: -378.882 where: short stacking energy: -143.836 Base-Backbone interact. energy: -0.888 local terms energy: -145.519908 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 1.461 (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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -485.720920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.720920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.046008 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -137.276 Base-Backbone interact. energy: -0.167 local terms energy: -110.569892 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -614.385505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.385505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.682706 (E_RNA) where: Base-Base interactions energy: -446.520 where: short stacking energy: -177.869 Base-Backbone interact. energy: -0.004 local terms energy: -168.158855 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -605.678981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.678981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102300 (E_RNA) where: Base-Base interactions energy: -445.176 where: short stacking energy: -176.403 Base-Backbone interact. energy: -0.291 local terms energy: -160.635665 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -605.337529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.337529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.419736 (E_RNA) where: Base-Base interactions energy: -454.144 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.001 local terms energy: -151.274430 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.668 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: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -592.943896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.943896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.531558 (E_RNA) where: Base-Base interactions energy: -447.080 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.158 local terms energy: -146.293557 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -47.093 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: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -541.676932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.676932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.835585 (E_RNA) where: Base-Base interactions energy: -409.493 where: short stacking energy: -153.205 Base-Backbone interact. energy: 2.363 local terms energy: -134.705818 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -38.654 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -553.054535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.733497 (E_RNA) where: Base-Base interactions energy: -414.916 where: short stacking energy: -159.189 Base-Backbone interact. energy: -1.154 local terms energy: -137.663410 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -513.748727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.748727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.423806 (E_RNA) where: Base-Base interactions energy: -384.482 where: short stacking energy: -145.949 Base-Backbone interact. energy: -0.752 local terms energy: -133.197456 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -516.785513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.785513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.808154 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -141.394 Base-Backbone interact. energy: -0.160 local terms energy: -140.719960 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -510.910543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.910543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.709785 (E_RNA) where: Base-Base interactions energy: -390.142 where: short stacking energy: -145.578 Base-Backbone interact. energy: 0.459 local terms energy: -122.026870 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -473.820269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.820269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.302805 (E_RNA) where: Base-Base interactions energy: -355.386 where: short stacking energy: -132.387 Base-Backbone interact. energy: 2.121 local terms energy: -123.037595 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -618.121571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.121571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.211129 (E_RNA) where: Base-Base interactions energy: -451.887 where: short stacking energy: -174.167 Base-Backbone interact. energy: -0.000 local terms energy: -166.323644 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.781 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: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -607.959406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.959406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.720413 (E_RNA) where: Base-Base interactions energy: -443.289 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.000 local terms energy: -165.430481 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -600.008857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.008857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.379415 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.000 local terms energy: -166.521992 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -50.280 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: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -588.553187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.553187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.374643 (E_RNA) where: Base-Base interactions energy: -434.897 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.004 local terms energy: -154.473620 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -550.376420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.376420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.114664 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -155.216 Base-Backbone interact. energy: -2.443 local terms energy: -136.486242 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -40.902 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: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -543.394972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.394972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.913689 (E_RNA) where: Base-Base interactions energy: -398.608 where: short stacking energy: -147.188 Base-Backbone interact. energy: 2.158 local terms energy: -147.463382 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -530.932823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.932823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.309672 (E_RNA) where: Base-Base interactions energy: -398.377 where: short stacking energy: -145.026 Base-Backbone interact. energy: 0.289 local terms energy: -134.222317 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -508.961237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.961237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.433504 (E_RNA) where: Base-Base interactions energy: -397.769 where: short stacking energy: -146.042 Base-Backbone interact. energy: 0.839 local terms energy: -113.558654 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -533.421446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.421446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.465537 (E_RNA) where: Base-Base interactions energy: -389.235 where: short stacking energy: -139.489 Base-Backbone interact. energy: -1.584 local terms energy: -145.646004 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 3.044 (S_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: 396 Temperature: 1.350000 Total energy: -469.855293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.855293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.852068 (E_RNA) where: Base-Base interactions energy: -362.827 where: short stacking energy: -128.115 Base-Backbone interact. energy: -0.857 local terms energy: -112.168377 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -620.054205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.054205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.253957 (E_RNA) where: Base-Base interactions energy: -453.674 where: short stacking energy: -177.057 Base-Backbone interact. energy: -0.043 local terms energy: -166.537261 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -51.888 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: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -605.049370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.049370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.730113 (E_RNA) where: Base-Base interactions energy: -441.675 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.000 local terms energy: -164.287732 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -595.341674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.341674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.048071 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.002 local terms energy: -157.418475 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -50.677 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: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -594.003044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.003044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.158791 (E_RNA) where: Base-Base interactions energy: -438.880 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.000 local terms energy: -155.278090 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -554.682869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.682869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.444133 (E_RNA) where: Base-Base interactions energy: -413.632 where: short stacking energy: -158.616 Base-Backbone interact. energy: 3.507 local terms energy: -146.319999 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -41.807 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: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -521.605412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.605412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.568234 (E_RNA) where: Base-Base interactions energy: -381.952 where: short stacking energy: -132.867 Base-Backbone interact. energy: -0.642 local terms energy: -141.974766 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -513.885372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.885372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.099727 (E_RNA) where: Base-Base interactions energy: -382.402 where: short stacking energy: -135.824 Base-Backbone interact. energy: 0.453 local terms energy: -132.150454 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -530.489351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.489351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.856766 (E_RNA) where: Base-Base interactions energy: -397.674 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.132 local terms energy: -134.051025 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -494.763654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.763654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.926430 (E_RNA) where: Base-Base interactions energy: -378.276 where: short stacking energy: -134.036 Base-Backbone interact. energy: 0.069 local terms energy: -118.719527 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -499.251597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.251597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.442033 (E_RNA) where: Base-Base interactions energy: -381.331 where: short stacking energy: -143.999 Base-Backbone interact. energy: 2.293 local terms energy: -125.404018 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -37.905 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: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -606.874608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.874608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971493 (E_RNA) where: Base-Base interactions energy: -445.838 where: short stacking energy: -175.682 Base-Backbone interact. energy: -0.006 local terms energy: -161.127786 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -605.136071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.136071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.232009 (E_RNA) where: Base-Base interactions energy: -439.306 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.000 local terms energy: -165.925651 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -599.894777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.894777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.330971 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.000 local terms energy: -160.851504 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -597.541954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.976025 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.002 local terms energy: -161.843198 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -561.670919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.670919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.955910 (E_RNA) where: Base-Base interactions energy: -411.460 where: short stacking energy: -154.013 Base-Backbone interact. energy: 0.007 local terms energy: -150.503275 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -42.375 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: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -523.729549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.729549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.874767 (E_RNA) where: Base-Base interactions energy: -377.644 where: short stacking energy: -139.556 Base-Backbone interact. energy: -1.391 local terms energy: -145.839840 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -523.545097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.545097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.123326 (E_RNA) where: Base-Base interactions energy: -397.723 where: short stacking energy: -149.884 Base-Backbone interact. energy: 4.981 local terms energy: -132.381179 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -512.493422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.493422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.174987 (E_RNA) where: Base-Base interactions energy: -372.632 where: short stacking energy: -137.905 Base-Backbone interact. energy: 0.277 local terms energy: -141.820307 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -512.617684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.617684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.907180 (E_RNA) where: Base-Base interactions energy: -383.742 where: short stacking energy: -134.981 Base-Backbone interact. energy: -0.523 local terms energy: -131.641591 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -492.272952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.272952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.207239 (E_RNA) where: Base-Base interactions energy: -361.708 where: short stacking energy: -130.377 Base-Backbone interact. energy: -0.248 local terms energy: -133.251634 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -603.250307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.250307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.371681 (E_RNA) where: Base-Base interactions energy: -436.361 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.159 local terms energy: -166.851561 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -607.305438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.305438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.459543 (E_RNA) where: Base-Base interactions energy: -447.715 where: short stacking energy: -175.688 Base-Backbone interact. energy: -0.008 local terms energy: -159.736321 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -588.898373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.898373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.014148 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.007 local terms energy: -146.444514 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -584.287548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.287548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.585840 (E_RNA) where: Base-Base interactions energy: -433.251 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.002 local terms energy: -151.332557 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -548.539686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.539686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.149958 (E_RNA) where: Base-Base interactions energy: -415.008 where: short stacking energy: -154.696 Base-Backbone interact. energy: 1.839 local terms energy: -135.980860 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -42.756 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: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -523.545152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.545152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.163782 (E_RNA) where: Base-Base interactions energy: -388.179 where: short stacking energy: -138.880 Base-Backbone interact. energy: 1.301 local terms energy: -138.286191 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -520.081975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.081975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.551756 (E_RNA) where: Base-Base interactions energy: -386.298 where: short stacking energy: -131.380 Base-Backbone interact. energy: 0.295 local terms energy: -137.549147 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -516.788276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.788276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.054781 (E_RNA) where: Base-Base interactions energy: -392.711 where: short stacking energy: -148.685 Base-Backbone interact. energy: 0.111 local terms energy: -127.455555 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 3.267 (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: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -513.089114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.089114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.300107 (E_RNA) where: Base-Base interactions energy: -381.954 where: short stacking energy: -138.945 Base-Backbone interact. energy: -0.227 local terms energy: -132.119724 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -485.157507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.157507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.371308 (E_RNA) where: Base-Base interactions energy: -364.457 where: short stacking energy: -135.993 Base-Backbone interact. energy: -0.539 local terms energy: -126.375650 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -611.392703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.392703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.485239 (E_RNA) where: Base-Base interactions energy: -449.559 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.575 local terms energy: -161.351750 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -603.206846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.206846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.373132 (E_RNA) where: Base-Base interactions energy: -440.036 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.046 local terms energy: -163.291529 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.566 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: 400 Temperature: 1.000000 Total energy: -596.008611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.008611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.421309 (E_RNA) where: Base-Base interactions energy: -440.344 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.006 local terms energy: -156.071533 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -584.577018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.577018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.433739 (E_RNA) where: Base-Base interactions energy: -422.919 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.001 local terms energy: -162.513988 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -558.358177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.358177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.947871 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.655 local terms energy: -142.495459 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -548.118342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.118342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.478950 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -140.503 Base-Backbone interact. energy: -1.065 local terms energy: -140.283266 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -518.986126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.986126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.238435 (E_RNA) where: Base-Base interactions energy: -389.134 where: short stacking energy: -144.681 Base-Backbone interact. energy: 0.488 local terms energy: -132.592739 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -508.944396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.944396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.933214 (E_RNA) where: Base-Base interactions energy: -383.075 where: short stacking energy: -140.618 Base-Backbone interact. energy: 1.991 local terms energy: -131.849648 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -494.846718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.846718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.315079 (E_RNA) where: Base-Base interactions energy: -385.494 where: short stacking energy: -135.910 Base-Backbone interact. energy: -0.286 local terms energy: -110.535831 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 1.468 (S_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: 400 Temperature: 1.350000 Total energy: -489.929740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.929740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.010203 (E_RNA) where: Base-Base interactions energy: -373.836 where: short stacking energy: -129.459 Base-Backbone interact. energy: 5.288 local terms energy: -122.462745 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -37.429 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: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -612.443438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.443438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.622521 (E_RNA) where: Base-Base interactions energy: -449.719 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.776 local terms energy: -162.128152 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.564 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: 401 Temperature: 0.950000 Total energy: -594.192363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.192363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.563328 (E_RNA) where: Base-Base interactions energy: -434.700 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.002 local terms energy: -159.861135 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -593.466241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.466241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.786448 (E_RNA) where: Base-Base interactions energy: -443.673 where: short stacking energy: -174.603 Base-Backbone interact. energy: -0.001 local terms energy: -150.112332 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -550.193377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.193377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.657094 (E_RNA) where: Base-Base interactions energy: -421.131 where: short stacking energy: -156.209 Base-Backbone interact. energy: -1.017 local terms energy: -128.509619 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -42.296 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: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -574.937253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.937253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132825 (E_RNA) where: Base-Base interactions energy: -431.081 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.001 local terms energy: -144.050951 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -50.177 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -541.545664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.545664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.085685 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -159.518 Base-Backbone interact. energy: 3.842 local terms energy: -135.121521 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -507.955638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.955638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.634779 (E_RNA) where: Base-Base interactions energy: -377.381 where: short stacking energy: -141.648 Base-Backbone interact. energy: -0.044 local terms energy: -131.209820 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -526.950379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.950379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.511402 (E_RNA) where: Base-Base interactions energy: -379.598 where: short stacking energy: -139.763 Base-Backbone interact. energy: -1.372 local terms energy: -148.541005 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -520.267944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.267944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.063331 (E_RNA) where: Base-Base interactions energy: -384.179 where: short stacking energy: -141.065 Base-Backbone interact. energy: -0.617 local terms energy: -137.267389 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -39.430 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: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -506.792993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.792993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.138946 (E_RNA) where: Base-Base interactions energy: -372.969 where: short stacking energy: -131.617 Base-Backbone interact. energy: -0.501 local terms energy: -136.668926 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -608.249250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.249250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.509867 (E_RNA) where: Base-Base interactions energy: -452.427 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.042 local terms energy: -156.040733 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -610.803368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.803368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.063825 (E_RNA) where: Base-Base interactions energy: -438.883 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.795 local terms energy: -171.385598 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -592.236666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.236666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590783 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.157 local terms energy: -157.658608 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -49.149 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: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -551.729357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.729357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.490453 (E_RNA) where: Base-Base interactions energy: -409.801 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.496 local terms energy: -142.193272 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -571.645857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.645857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.254074 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.006 local terms energy: -147.684910 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -537.663050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.663050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.118483 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -146.989 Base-Backbone interact. energy: 1.834 local terms energy: -137.290812 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -495.239962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.239962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.831430 (E_RNA) where: Base-Base interactions energy: -369.521 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.431 local terms energy: -127.879136 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -532.974334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.974334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.320914 (E_RNA) where: Base-Base interactions energy: -397.228 where: short stacking energy: -144.084 Base-Backbone interact. energy: -0.318 local terms energy: -135.950007 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.347 (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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -496.859862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.859862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.894288 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -132.368 Base-Backbone interact. energy: -0.758 local terms energy: -121.460012 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -501.346509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.346509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.576255 (E_RNA) where: Base-Base interactions energy: -383.997 where: short stacking energy: -138.432 Base-Backbone interact. energy: -0.342 local terms energy: -119.236940 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -603.407051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.407051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.779375 (E_RNA) where: Base-Base interactions energy: -449.437 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.002 local terms energy: -154.340156 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -604.854621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.854621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.468679 (E_RNA) where: Base-Base interactions energy: -446.237 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.531 local terms energy: -158.701363 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -48.709 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: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -603.779297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.779297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.378131 (E_RNA) where: Base-Base interactions energy: -445.044 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.295 local terms energy: -159.038579 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -576.033022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.033022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295802 (E_RNA) where: Base-Base interactions energy: -431.029 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.002 local terms energy: -145.264885 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -554.259652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.259652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.776513 (E_RNA) where: Base-Base interactions energy: -402.831 where: short stacking energy: -159.068 Base-Backbone interact. energy: 2.243 local terms energy: -154.189317 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -535.553024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.553024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.548929 (E_RNA) where: Base-Base interactions energy: -395.865 where: short stacking energy: -148.234 Base-Backbone interact. energy: 1.982 local terms energy: -142.666089 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.996 (S_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: 403 Temperature: 1.200000 Total energy: -510.774562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.774562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.893323 (E_RNA) where: Base-Base interactions energy: -397.534 where: short stacking energy: -146.027 Base-Backbone interact. energy: 1.193 local terms energy: -117.879405 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -505.735799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.735799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.324732 (E_RNA) where: Base-Base interactions energy: -392.128 where: short stacking energy: -137.885 Base-Backbone interact. energy: 0.727 local terms energy: -119.977101 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -503.538817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.538817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.865750 (E_RNA) where: Base-Base interactions energy: -369.568 where: short stacking energy: -130.285 Base-Backbone interact. energy: 3.000 local terms energy: -141.297555 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -504.390389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.390389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.259217 (E_RNA) where: Base-Base interactions energy: -385.061 where: short stacking energy: -139.641 Base-Backbone interact. energy: -0.344 local terms energy: -121.620522 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -607.470755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.470755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.607252 (E_RNA) where: Base-Base interactions energy: -454.625 where: short stacking energy: -174.664 Base-Backbone interact. energy: -0.134 local terms energy: -152.848602 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -609.346813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.346813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.461346 (E_RNA) where: Base-Base interactions energy: -445.387 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.005 local terms energy: -164.069253 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -595.596809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.596809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.905593 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.001 local terms energy: -155.906114 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -587.643356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.643356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.819546 (E_RNA) where: Base-Base interactions energy: -437.916 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.000 local terms energy: -149.903073 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -548.822168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.822168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.440113 (E_RNA) where: Base-Base interactions energy: -402.857 where: short stacking energy: -147.135 Base-Backbone interact. energy: 1.630 local terms energy: -148.213156 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -527.057528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.057528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.745419 (E_RNA) where: Base-Base interactions energy: -382.568 where: short stacking energy: -140.082 Base-Backbone interact. energy: -1.725 local terms energy: -143.451864 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -529.899641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.899641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.843120 (E_RNA) where: Base-Base interactions energy: -400.589 where: short stacking energy: -150.385 Base-Backbone interact. energy: 0.708 local terms energy: -132.273667 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -499.680811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.680811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.488547 (E_RNA) where: Base-Base interactions energy: -384.802 where: short stacking energy: -147.673 Base-Backbone interact. energy: 2.731 local terms energy: -118.452878 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -503.115761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.115761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.069526 (E_RNA) where: Base-Base interactions energy: -380.976 where: short stacking energy: -146.951 Base-Backbone interact. energy: 7.195 local terms energy: -136.289247 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 6.954 (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: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -479.690526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.690526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.340573 (E_RNA) where: Base-Base interactions energy: -365.264 where: short stacking energy: -138.182 Base-Backbone interact. energy: 1.008 local terms energy: -119.085044 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -35.694 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: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -609.001675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.001675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.328052 (E_RNA) where: Base-Base interactions energy: -448.292 where: short stacking energy: -176.114 Base-Backbone interact. energy: -0.001 local terms energy: -161.034493 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.357 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: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -595.658805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.658805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.834168 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.005 local terms energy: -155.226703 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.085 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -601.849120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.849120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.219972 (E_RNA) where: Base-Base interactions energy: -437.712 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.043 local terms energy: -164.698279 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -551.839536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.839536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.350297 (E_RNA) where: Base-Base interactions energy: -413.290 where: short stacking energy: -156.679 Base-Backbone interact. energy: 4.921 local terms energy: -143.981169 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -41.112 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: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -582.625567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.625567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.732966 (E_RNA) where: Base-Base interactions energy: -439.345 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.001 local terms energy: -144.567335 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -522.248277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.248277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.692820 (E_RNA) where: Base-Base interactions energy: -387.127 where: short stacking energy: -142.815 Base-Backbone interact. energy: -0.372 local terms energy: -140.194097 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -511.296394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.296394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.295644 (E_RNA) where: Base-Base interactions energy: -383.542 where: short stacking energy: -141.332 Base-Backbone interact. energy: -0.378 local terms energy: -131.376248 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -509.975025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.975025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.838927 (E_RNA) where: Base-Base interactions energy: -388.642 where: short stacking energy: -140.804 Base-Backbone interact. energy: -0.483 local terms energy: -121.713777 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -35.323 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -515.553603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.553603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.438844 (E_RNA) where: Base-Base interactions energy: -394.327 where: short stacking energy: -155.429 Base-Backbone interact. energy: 1.831 local terms energy: -123.943094 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -489.738108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.738108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.937545 (E_RNA) where: Base-Base interactions energy: -375.814 where: short stacking energy: -138.073 Base-Backbone interact. energy: -0.291 local terms energy: -117.832893 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -612.686850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.686850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.765280 (E_RNA) where: Base-Base interactions energy: -448.499 where: short stacking energy: -174.508 Base-Backbone interact. energy: -0.042 local terms energy: -164.224776 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -51.180 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: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -602.788574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.788574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.041552 (E_RNA) where: Base-Base interactions energy: -448.964 where: short stacking energy: -175.051 Base-Backbone interact. energy: -0.001 local terms energy: -154.076132 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -48.327 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: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -559.538596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.239721 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -159.603 Base-Backbone interact. energy: 1.674 local terms energy: -150.750077 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -41.010 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: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -584.045701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.045701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.472253 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.004 local terms energy: -152.888464 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -580.768403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.768403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.478660 (E_RNA) where: Base-Base interactions energy: -438.175 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.001 local terms energy: -143.392471 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -525.034660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.034660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.313961 (E_RNA) where: Base-Base interactions energy: -386.836 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.266 local terms energy: -140.311594 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -536.662434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.662434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.583261 (E_RNA) where: Base-Base interactions energy: -411.210 where: short stacking energy: -151.198 Base-Backbone interact. energy: 2.575 local terms energy: -128.948564 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -515.967852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.967852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.302267 (E_RNA) where: Base-Base interactions energy: -378.496 where: short stacking energy: -139.424 Base-Backbone interact. energy: -1.390 local terms energy: -140.416018 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -505.169639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.169639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.184110 (E_RNA) where: Base-Base interactions energy: -386.655 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.321 local terms energy: -125.781016 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -471.884223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.884223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.275680 (E_RNA) where: Base-Base interactions energy: -366.031 where: short stacking energy: -125.695 Base-Backbone interact. energy: 1.368 local terms energy: -108.612694 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -617.719723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.719723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.898432 (E_RNA) where: Base-Base interactions energy: -450.088 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.002 local terms energy: -167.808864 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -51.915 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: 407 Temperature: 0.950000 Total energy: -599.248595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.248595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.649373 (E_RNA) where: Base-Base interactions energy: -447.663 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.130 local terms energy: -151.856629 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -555.599580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.599580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.805471 (E_RNA) where: Base-Base interactions energy: -407.117 where: short stacking energy: -155.609 Base-Backbone interact. energy: 2.299 local terms energy: -151.987102 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -583.996058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.996058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.267454 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.087 local terms energy: -157.713120 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -48.497 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -587.510632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.166782 (E_RNA) where: Base-Base interactions energy: -441.116 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.002 local terms energy: -147.048338 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -545.105286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.105286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.609985 (E_RNA) where: Base-Base interactions energy: -399.705 where: short stacking energy: -150.164 Base-Backbone interact. energy: -1.272 local terms energy: -144.632705 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -39.166 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: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -524.093133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.093133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.251945 (E_RNA) where: Base-Base interactions energy: -387.426 where: short stacking energy: -142.414 Base-Backbone interact. energy: -1.641 local terms energy: -141.184746 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -514.795153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.795153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.690664 (E_RNA) where: Base-Base interactions energy: -384.553 where: short stacking energy: -139.843 Base-Backbone interact. energy: -1.306 local terms energy: -132.831681 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -520.804089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.804089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.844892 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -147.437 Base-Backbone interact. energy: -1.261 local terms energy: -125.324157 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 2.041 (S_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: 407 Temperature: 1.350000 Total energy: -502.368124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.368124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.254391 (E_RNA) where: Base-Base interactions energy: -381.711 where: short stacking energy: -141.292 Base-Backbone interact. energy: 1.084 local terms energy: -122.627244 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -602.088055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.088055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.557234 (E_RNA) where: Base-Base interactions energy: -451.653 where: short stacking energy: -176.029 Base-Backbone interact. energy: -0.283 local terms energy: -150.621604 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -605.984501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.984501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.156569 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.731 local terms energy: -169.677955 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -594.436361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.653642 (E_RNA) where: Base-Base interactions energy: -441.248 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.003 local terms energy: -153.402592 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -48.777 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: 408 Temperature: 1.050000 Total energy: -548.454392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.454392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.754050 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -150.784 Base-Backbone interact. energy: 1.551 local terms energy: -142.443755 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -581.219893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.219893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614371 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.300 local terms energy: -150.474005 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -546.490073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.490073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.614446 (E_RNA) where: Base-Base interactions energy: -413.251 where: short stacking energy: -149.903 Base-Backbone interact. energy: 1.666 local terms energy: -135.030010 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -41.068 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: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -530.085887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.085887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.267228 (E_RNA) where: Base-Base interactions energy: -391.950 where: short stacking energy: -140.408 Base-Backbone interact. energy: 2.478 local terms energy: -143.794966 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -514.482048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.482048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.006487 (E_RNA) where: Base-Base interactions energy: -375.171 where: short stacking energy: -136.121 Base-Backbone interact. energy: -0.628 local terms energy: -140.207684 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 1.524 (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: 408 Temperature: 1.300000 Total energy: -506.793605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.793605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.752471 (E_RNA) where: Base-Base interactions energy: -383.735 where: short stacking energy: -139.636 Base-Backbone interact. energy: -0.239 local terms energy: -123.778677 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -35.358 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: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -496.159262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.159262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.559155 (E_RNA) where: Base-Base interactions energy: -378.222 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.138 local terms energy: -127.850057 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.651 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -610.289970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.289970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.439007 (E_RNA) where: Base-Base interactions energy: -444.695 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.001 local terms energy: -165.743053 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -607.829328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.829328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.162323 (E_RNA) where: Base-Base interactions energy: -445.041 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.000 local terms energy: -163.120901 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -51.081 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: 409 Temperature: 1.000000 Total energy: -599.762919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.762919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.533731 (E_RNA) where: Base-Base interactions energy: -437.720 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.001 local terms energy: -162.813231 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.544 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: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -594.690230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.690230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.949186 (E_RNA) where: Base-Base interactions energy: -443.119 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.456 local terms energy: -151.729017 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -548.293028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.293028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.675980 (E_RNA) where: Base-Base interactions energy: -409.661 where: short stacking energy: -147.343 Base-Backbone interact. energy: 1.863 local terms energy: -140.877752 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -534.727467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.727467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.970798 (E_RNA) where: Base-Base interactions energy: -398.902 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.797 local terms energy: -138.271800 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -524.109494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.109494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.407069 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -143.974 Base-Backbone interact. energy: 1.573 local terms energy: -130.474636 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -519.427087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.427087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.543950 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.047 local terms energy: -141.138806 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -517.574813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.574813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.049179 (E_RNA) where: Base-Base interactions energy: -392.396 where: short stacking energy: -146.557 Base-Backbone interact. energy: -0.663 local terms energy: -124.990319 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -41.646 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: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -487.580676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.580676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.673799 (E_RNA) where: Base-Base interactions energy: -369.181 where: short stacking energy: -142.858 Base-Backbone interact. energy: -0.254 local terms energy: -125.239076 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 7.093 (S_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: -612.043582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.043582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.429238 (E_RNA) where: Base-Base interactions energy: -449.437 where: short stacking energy: -173.082 Base-Backbone interact. energy: -0.001 local terms energy: -162.991148 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -616.020167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.020167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.709079 (E_RNA) where: Base-Base interactions energy: -456.188 where: short stacking energy: -178.348 Base-Backbone interact. energy: -0.015 local terms energy: -160.565778 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -597.816557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.136802 (E_RNA) where: Base-Base interactions energy: -443.472 where: short stacking energy: -175.036 Base-Backbone interact. energy: -0.001 local terms energy: -154.663596 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -584.333960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.917336 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.002 local terms energy: -162.384997 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -535.264076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.264076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.841988 (E_RNA) where: Base-Base interactions energy: -392.443 where: short stacking energy: -149.735 Base-Backbone interact. energy: 4.572 local terms energy: -147.970993 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -38.966 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: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -539.317034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.317034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.693746 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -150.596 Base-Backbone interact. energy: 2.616 local terms energy: -130.738933 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -42.815 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: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -501.367968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.367968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.149912 (E_RNA) where: Base-Base interactions energy: -398.536 where: short stacking energy: -144.704 Base-Backbone interact. energy: 2.804 local terms energy: -106.418096 where: bonds (distance) C4'-P energy: -4.598 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -515.520927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.520927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.531683 (E_RNA) where: Base-Base interactions energy: -384.697 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.608 local terms energy: -131.226323 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -486.240718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.240718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.853595 (E_RNA) where: Base-Base interactions energy: -364.165 where: short stacking energy: -133.666 Base-Backbone interact. energy: -0.622 local terms energy: -123.066994 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -36.601 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -490.436291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.436291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.074054 (E_RNA) where: Base-Base interactions energy: -357.386 where: short stacking energy: -130.884 Base-Backbone interact. energy: -0.045 local terms energy: -137.642925 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 4.638 (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: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -602.658561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.658561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.505764 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.168 local terms energy: -166.775644 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -49.608 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -600.052774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.052774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201869 (E_RNA) where: Base-Base interactions energy: -436.496 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.620 local terms energy: -163.085333 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.962 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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -597.998410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.954838 (E_RNA) where: Base-Base interactions energy: -438.332 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.001 local terms energy: -160.621866 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -584.001887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.001887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.363643 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.000 local terms energy: -151.523094 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -540.872042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.872042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.207765 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -147.316 Base-Backbone interact. energy: -2.713 local terms energy: -137.317810 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -545.206834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.206834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.897110 (E_RNA) where: Base-Base interactions energy: -414.489 where: short stacking energy: -154.074 Base-Backbone interact. energy: 5.739 local terms energy: -137.146762 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -524.816400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.816400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.881848 (E_RNA) where: Base-Base interactions energy: -397.204 where: short stacking energy: -146.339 Base-Backbone interact. energy: 0.952 local terms energy: -129.630007 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -519.794533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.794533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.595485 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -143.637 Base-Backbone interact. energy: -1.374 local terms energy: -125.414717 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -506.887143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.887143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.383613 (E_RNA) where: Base-Base interactions energy: -369.797 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.064 local terms energy: -139.521841 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -41.712 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: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -500.474306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.474306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.809216 (E_RNA) where: Base-Base interactions energy: -381.968 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.465 local terms energy: -123.800766 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -614.359190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.359190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.649887 (E_RNA) where: Base-Base interactions energy: -450.810 where: short stacking energy: -175.088 Base-Backbone interact. energy: -0.006 local terms energy: -163.833133 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -602.252400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.252400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.735381 (E_RNA) where: Base-Base interactions energy: -441.629 where: short stacking energy: -175.810 Base-Backbone interact. energy: -0.013 local terms energy: -161.093320 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -604.540650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.540650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.178769 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.284 local terms energy: -168.211050 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -589.694973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.694973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.892623 (E_RNA) where: Base-Base interactions energy: -442.090 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.001 local terms energy: -147.801892 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -549.933670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.933670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.483671 (E_RNA) where: Base-Base interactions energy: -410.135 where: short stacking energy: -152.201 Base-Backbone interact. energy: 1.732 local terms energy: -142.080724 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -535.545590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.545590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.335345 (E_RNA) where: Base-Base interactions energy: -396.154 where: short stacking energy: -141.770 Base-Backbone interact. energy: 1.705 local terms energy: -141.885985 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -523.177925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.177925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.488477 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -145.628 Base-Backbone interact. energy: -1.209 local terms energy: -119.567088 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -514.248591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.248591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.025015 (E_RNA) where: Base-Base interactions energy: -380.651 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.427 local terms energy: -135.947153 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -492.102686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.102686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.503502 (E_RNA) where: Base-Base interactions energy: -365.869 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.165 local terms energy: -127.805941 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -488.870429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.870429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.902330 (E_RNA) where: Base-Base interactions energy: -361.405 where: short stacking energy: -128.441 Base-Backbone interact. energy: 0.830 local terms energy: -131.327403 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 3.032 (S_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: 413 Temperature: 0.900000 Total energy: -604.802024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.802024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.986099 (E_RNA) where: Base-Base interactions energy: -440.958 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.001 local terms energy: -164.027783 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.179 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: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -603.084410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.084410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.152358 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.002 local terms energy: -163.123806 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -609.507417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.507417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.049740 (E_RNA) where: Base-Base interactions energy: -449.216 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.001 local terms energy: -160.833185 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -556.629725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.629725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.843474 (E_RNA) where: Base-Base interactions energy: -411.548 where: short stacking energy: -151.798 Base-Backbone interact. energy: 4.847 local terms energy: -150.141804 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -40.993 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: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -587.504398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.504398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.831252 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.002 local terms energy: -154.434581 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -49.094 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: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -538.786347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.786347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.147030 (E_RNA) where: Base-Base interactions energy: -396.036 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.676 local terms energy: -143.434361 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -522.482305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.482305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.974531 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -151.376 Base-Backbone interact. energy: 3.246 local terms energy: -126.814999 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -38.021 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: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -506.434129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.434129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.500037 (E_RNA) where: Base-Base interactions energy: -370.371 where: short stacking energy: -140.764 Base-Backbone interact. energy: 7.381 local terms energy: -144.510567 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -483.714498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.714498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.495218 (E_RNA) where: Base-Base interactions energy: -369.591 where: short stacking energy: -137.407 Base-Backbone interact. energy: 2.089 local terms energy: -119.992602 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -509.796587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.796587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.983618 (E_RNA) where: Base-Base interactions energy: -384.032 where: short stacking energy: -144.870 Base-Backbone interact. energy: 0.450 local terms energy: -127.401635 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -611.326345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.326345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.526019 (E_RNA) where: Base-Base interactions energy: -447.734 where: short stacking energy: -175.877 Base-Backbone interact. energy: -0.004 local terms energy: -163.788020 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -49.013 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -602.235566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.235566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.698647 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.574 local terms energy: -163.387788 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -47.418 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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -598.930418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.930418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.116399 (E_RNA) where: Base-Base interactions energy: -439.217 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.000 local terms energy: -159.899286 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -48.107 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: 414 Temperature: 1.050000 Total energy: -560.794584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.794584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.007545 (E_RNA) where: Base-Base interactions energy: -414.967 where: short stacking energy: -152.686 Base-Backbone interact. energy: 2.648 local terms energy: -148.688456 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -586.936802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.936802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.107676 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.292 local terms energy: -149.814418 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -49.071 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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -541.246853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.246853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.777482 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -142.980 Base-Backbone interact. energy: 2.776 local terms energy: -154.066093 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -516.201612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.201612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.330660 (E_RNA) where: Base-Base interactions energy: -389.204 where: short stacking energy: -144.930 Base-Backbone interact. energy: 1.336 local terms energy: -132.157267 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -518.277031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.277031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.433028 (E_RNA) where: Base-Base interactions energy: -378.393 where: short stacking energy: -147.554 Base-Backbone interact. energy: -1.111 local terms energy: -140.929295 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -522.202905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.202905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.567097 (E_RNA) where: Base-Base interactions energy: -390.710 where: short stacking energy: -140.045 Base-Backbone interact. energy: 2.272 local terms energy: -135.129134 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -486.954781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.954781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.369125 (E_RNA) where: Base-Base interactions energy: -370.498 where: short stacking energy: -136.072 Base-Backbone interact. energy: 0.252 local terms energy: -123.316244 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -613.628238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.628238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.768796 (E_RNA) where: Base-Base interactions energy: -452.195 where: short stacking energy: -174.826 Base-Backbone interact. energy: -0.043 local terms energy: -161.530636 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -612.867302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.867302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.183816 (E_RNA) where: Base-Base interactions energy: -452.795 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.165 local terms energy: -160.223351 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -50.330 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: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -597.343261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.343261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.470174 (E_RNA) where: Base-Base interactions energy: -434.513 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.290 local terms energy: -162.667786 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.234 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: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -589.882474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.882474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431224 (E_RNA) where: Base-Base interactions energy: -434.781 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.001 local terms energy: -155.649808 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -543.801589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.801589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.574048 (E_RNA) where: Base-Base interactions energy: -411.621 where: short stacking energy: -156.561 Base-Backbone interact. energy: 1.707 local terms energy: -134.659895 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -39.109 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: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -535.946044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.946044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.379092 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -148.825 Base-Backbone interact. energy: 0.753 local terms energy: -126.675715 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -516.764417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.764417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.258898 (E_RNA) where: Base-Base interactions energy: -391.927 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.217 local terms energy: -125.115511 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -34.797 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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -529.256512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.256512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.486462 (E_RNA) where: Base-Base interactions energy: -388.668 where: short stacking energy: -143.864 Base-Backbone interact. energy: 0.483 local terms energy: -141.301406 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -39.358 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: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -504.588316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.588316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.881396 (E_RNA) where: Base-Base interactions energy: -380.981 where: short stacking energy: -135.988 Base-Backbone interact. energy: -0.469 local terms energy: -126.431307 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -38.221 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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -503.881426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.881426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.844232 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.279 local terms energy: -127.958940 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -620.028535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.028535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.428850 (E_RNA) where: Base-Base interactions energy: -453.006 where: short stacking energy: -175.944 Base-Backbone interact. energy: -0.007 local terms energy: -167.415139 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -49.930 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -610.737789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.737789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.155798 (E_RNA) where: Base-Base interactions energy: -450.160 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.002 local terms energy: -160.994512 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -52.658 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: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -593.756910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.057802 (E_RNA) where: Base-Base interactions energy: -437.413 where: short stacking energy: -172.825 Base-Backbone interact. energy: -0.014 local terms energy: -157.037736 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -590.035133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.201975 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.001 local terms energy: -157.277105 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -547.641897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.641897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.200172 (E_RNA) where: Base-Base interactions energy: -399.023 where: short stacking energy: -148.547 Base-Backbone interact. energy: 2.563 local terms energy: -151.740257 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -39.858 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: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -529.790138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.790138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.337582 (E_RNA) where: Base-Base interactions energy: -395.177 where: short stacking energy: -138.891 Base-Backbone interact. energy: -0.596 local terms energy: -136.564650 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -532.473164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.473164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.442386 (E_RNA) where: Base-Base interactions energy: -395.975 where: short stacking energy: -154.077 Base-Backbone interact. energy: 3.415 local terms energy: -140.882383 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -514.778029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.778029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.086987 (E_RNA) where: Base-Base interactions energy: -378.138 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.332 local terms energy: -137.617340 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -507.553908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.553908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.765537 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.050 local terms energy: -129.946332 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -509.886666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.886666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.756705 (E_RNA) where: Base-Base interactions energy: -373.394 where: short stacking energy: -148.494 Base-Backbone interact. energy: 0.332 local terms energy: -137.694602 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -615.731045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.731045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.864341 (E_RNA) where: Base-Base interactions energy: -451.364 where: short stacking energy: -176.193 Base-Backbone interact. energy: -0.003 local terms energy: -164.497045 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -598.238568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.238568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.514006 (E_RNA) where: Base-Base interactions energy: -447.926 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.001 local terms energy: -150.587761 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -604.542681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.542681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.628640 (E_RNA) where: Base-Base interactions energy: -440.999 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.124 local terms energy: -163.505548 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -581.912802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.912802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.986706 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.000 local terms energy: -152.896255 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.141 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: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -556.159717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.159717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.901162 (E_RNA) where: Base-Base interactions energy: -410.143 where: short stacking energy: -152.956 Base-Backbone interact. energy: 1.219 local terms energy: -147.976612 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -40.138 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: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -523.464582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.464582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.628744 (E_RNA) where: Base-Base interactions energy: -382.359 where: short stacking energy: -134.111 Base-Backbone interact. energy: 1.006 local terms energy: -145.275706 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -521.633279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.633279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.106208 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -143.818 Base-Backbone interact. energy: 0.396 local terms energy: -120.075688 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -515.433388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.433388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.827926 (E_RNA) where: Base-Base interactions energy: -396.263 where: short stacking energy: -146.806 Base-Backbone interact. energy: -0.709 local terms energy: -120.855655 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -502.754139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.754139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.281898 (E_RNA) where: Base-Base interactions energy: -384.632 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.172 local terms energy: -122.478045 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -35.908 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: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -505.908983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.908983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.796679 (E_RNA) where: Base-Base interactions energy: -374.996 where: short stacking energy: -144.007 Base-Backbone interact. energy: 0.613 local terms energy: -133.413476 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -616.076898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.076898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.341891 (E_RNA) where: Base-Base interactions energy: -445.220 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.003 local terms energy: -171.118698 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -605.115542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.115542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.337397 (E_RNA) where: Base-Base interactions energy: -445.788 where: short stacking energy: -174.523 Base-Backbone interact. energy: -0.002 local terms energy: -159.547367 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -605.585976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.585976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.803360 (E_RNA) where: Base-Base interactions energy: -441.918 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.001 local terms energy: -163.884143 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -599.317281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.317281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.561666 (E_RNA) where: Base-Base interactions energy: -442.117 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.001 local terms energy: -157.444410 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.324 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: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -543.570237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.570237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.565767 (E_RNA) where: Base-Base interactions energy: -416.100 where: short stacking energy: -155.808 Base-Backbone interact. energy: 1.990 local terms energy: -130.455326 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -531.075489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.075489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.704019 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -144.263 Base-Backbone interact. energy: 0.381 local terms energy: -136.677215 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -37.916 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: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -528.890948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.890948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.248003 (E_RNA) where: Base-Base interactions energy: -393.914 where: short stacking energy: -142.301 Base-Backbone interact. energy: 5.235 local terms energy: -141.568947 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -522.603649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.603649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.767635 (E_RNA) where: Base-Base interactions energy: -383.570 where: short stacking energy: -134.933 Base-Backbone interact. energy: -0.021 local terms energy: -140.176246 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -526.808093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.808093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.046714 (E_RNA) where: Base-Base interactions energy: -393.568 where: short stacking energy: -140.044 Base-Backbone interact. energy: 1.832 local terms energy: -136.717771 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -495.391713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.391713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.554258 (E_RNA) where: Base-Base interactions energy: -382.531 where: short stacking energy: -135.068 Base-Backbone interact. energy: -2.551 local terms energy: -113.471355 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -607.272865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.272865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.765211 (E_RNA) where: Base-Base interactions energy: -442.512 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.008 local terms energy: -165.244550 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -612.316225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.316225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.762810 (E_RNA) where: Base-Base interactions energy: -445.200 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.000 local terms energy: -167.562441 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -605.192586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.192586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.268724 (E_RNA) where: Base-Base interactions energy: -445.267 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.004 local terms energy: -159.998059 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -595.662622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.814819 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.000 local terms energy: -160.371059 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -552.050190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.050190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484573 (E_RNA) where: Base-Base interactions energy: -407.671 where: short stacking energy: -146.865 Base-Backbone interact. energy: 0.763 local terms energy: -145.576764 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -542.136369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.136369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.670252 (E_RNA) where: Base-Base interactions energy: -399.947 where: short stacking energy: -149.272 Base-Backbone interact. energy: 0.661 local terms energy: -143.384922 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -41.218 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: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -541.348410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.348410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.663065 (E_RNA) where: Base-Base interactions energy: -408.806 where: short stacking energy: -154.549 Base-Backbone interact. energy: 1.233 local terms energy: -134.089914 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -514.120243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.120243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.701162 (E_RNA) where: Base-Base interactions energy: -377.267 where: short stacking energy: -134.170 Base-Backbone interact. energy: 0.063 local terms energy: -139.496903 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -513.690124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.690124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.799076 (E_RNA) where: Base-Base interactions energy: -382.805 where: short stacking energy: -143.899 Base-Backbone interact. energy: 0.418 local terms energy: -132.411580 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -494.083112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.083112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.251856 (E_RNA) where: Base-Base interactions energy: -372.827 where: short stacking energy: -145.700 Base-Backbone interact. energy: 3.147 local terms energy: -125.571405 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -614.612447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.612447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.863037 (E_RNA) where: Base-Base interactions energy: -443.899 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.000 local terms energy: -170.963522 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -599.878342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.878342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201650 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.011 local terms energy: -157.584536 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.243 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: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -597.726239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.726239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.027785 (E_RNA) where: Base-Base interactions energy: -441.828 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.156 local terms energy: -156.043425 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -48.118 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -598.859552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.067457 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.002 local terms energy: -160.201772 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -549.003852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.003852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.361795 (E_RNA) where: Base-Base interactions energy: -400.915 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.840 local terms energy: -147.606940 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -540.863485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.863485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.115038 (E_RNA) where: Base-Base interactions energy: -404.139 where: short stacking energy: -149.489 Base-Backbone interact. energy: 0.097 local terms energy: -137.072344 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -531.945131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.945131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.517099 (E_RNA) where: Base-Base interactions energy: -401.135 where: short stacking energy: -144.274 Base-Backbone interact. energy: 1.126 local terms energy: -132.507679 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -513.121347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.121347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.758647 (E_RNA) where: Base-Base interactions energy: -394.463 where: short stacking energy: -146.676 Base-Backbone interact. energy: 2.071 local terms energy: -122.366555 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -511.491839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.491839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.254651 (E_RNA) where: Base-Base interactions energy: -389.958 where: short stacking energy: -149.519 Base-Backbone interact. energy: 1.659 local terms energy: -125.955483 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -43.087 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: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -495.506284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.506284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.012669 (E_RNA) where: Base-Base interactions energy: -387.738 where: short stacking energy: -135.582 Base-Backbone interact. energy: 0.614 local terms energy: -108.888753 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -34.305 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -615.168104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.168104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.535887 (E_RNA) where: Base-Base interactions energy: -449.504 where: short stacking energy: -173.616 Base-Backbone interact. energy: -0.000 local terms energy: -166.031408 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -609.473846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.473846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.775081 (E_RNA) where: Base-Base interactions energy: -446.239 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.001 local terms energy: -163.535896 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -597.575030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.575030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.828552 (E_RNA) where: Base-Base interactions energy: -438.870 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.016 local terms energy: -158.943000 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -543.040196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.040196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.900359 (E_RNA) where: Base-Base interactions energy: -402.666 where: short stacking energy: -150.290 Base-Backbone interact. energy: 0.226 local terms energy: -145.459627 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -41.333 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: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -589.807182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.807182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.949599 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.000 local terms energy: -157.746956 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -527.724915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.724915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.217939 (E_RNA) where: Base-Base interactions energy: -403.880 where: short stacking energy: -144.351 Base-Backbone interact. energy: 3.026 local terms energy: -127.363776 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -518.999749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.999749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.168595 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -143.370 Base-Backbone interact. energy: -1.716 local terms energy: -124.301641 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 2.169 (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: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -519.025291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.025291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.659252 (E_RNA) where: Base-Base interactions energy: -380.641 where: short stacking energy: -142.494 Base-Backbone interact. energy: -1.132 local terms energy: -137.886735 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -39.214 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: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -511.533402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.533402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.336012 (E_RNA) where: Base-Base interactions energy: -377.253 where: short stacking energy: -140.062 Base-Backbone interact. energy: -0.652 local terms energy: -136.782378 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -519.795971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.795971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.517772 (E_RNA) where: Base-Base interactions energy: -389.501 where: short stacking energy: -150.138 Base-Backbone interact. energy: -0.431 local terms energy: -131.585251 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 1.722 (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: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -610.312072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.312072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.434538 (E_RNA) where: Base-Base interactions energy: -441.359 where: short stacking energy: -173.087 Base-Backbone interact. energy: -0.023 local terms energy: -169.052732 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -50.321 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: 422 Temperature: 0.950000 Total energy: -601.180740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.180740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.678859 (E_RNA) where: Base-Base interactions energy: -446.941 where: short stacking energy: -172.569 Base-Backbone interact. energy: -0.050 local terms energy: -154.687650 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.503 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: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -552.783788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.783788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.716140 (E_RNA) where: Base-Base interactions energy: -403.641 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.536 local terms energy: -154.538956 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 5.932 (S_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: 422 Temperature: 1.050000 Total energy: -591.062600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.062600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.528908 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.001 local terms energy: -162.141083 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -587.708624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.708624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.885693 (E_RNA) where: Base-Base interactions energy: -438.489 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.002 local terms energy: -149.394827 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -534.016620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.016620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.626655 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -148.125 Base-Backbone interact. energy: 1.532 local terms energy: -145.511369 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 1.610 (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: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -526.560906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.560906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.091087 (E_RNA) where: Base-Base interactions energy: -392.320 where: short stacking energy: -141.851 Base-Backbone interact. energy: 3.908 local terms energy: -138.679869 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -521.308608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.308608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.866587 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -149.179 Base-Backbone interact. energy: 1.204 local terms energy: -132.558593 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -504.526690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.526690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.809343 (E_RNA) where: Base-Base interactions energy: -384.009 where: short stacking energy: -143.718 Base-Backbone interact. energy: 0.779 local terms energy: -125.579073 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -494.081553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.081553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.159435 (E_RNA) where: Base-Base interactions energy: -366.135 where: short stacking energy: -137.917 Base-Backbone interact. energy: -0.909 local terms energy: -129.116231 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -606.475086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.475086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.537377 (E_RNA) where: Base-Base interactions energy: -446.581 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.042 local terms energy: -159.913942 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -596.310310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.310310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.100374 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.010 local terms energy: -161.770437 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 1.790 (S_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: 423 Temperature: 1.000000 Total energy: -551.419842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.419842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.748020 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -150.458 Base-Backbone interact. energy: -1.272 local terms energy: -148.220367 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -587.059296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.059296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489991 (E_RNA) where: Base-Base interactions energy: -437.358 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.001 local terms energy: -150.131672 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -586.481307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.481307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.896329 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.003 local terms energy: -158.025772 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -546.268305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.268305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.559782 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -144.101 Base-Backbone interact. energy: 1.500 local terms energy: -143.903572 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -39.923 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: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -524.957487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.957487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.221877 (E_RNA) where: Base-Base interactions energy: -390.260 where: short stacking energy: -147.564 Base-Backbone interact. energy: 1.288 local terms energy: -136.249716 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -37.383 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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -517.466992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.466992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.531651 (E_RNA) where: Base-Base interactions energy: -377.144 where: short stacking energy: -144.850 Base-Backbone interact. energy: -0.479 local terms energy: -140.908992 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -499.498807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.498807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.784814 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -145.847 Base-Backbone interact. energy: 2.587 local terms energy: -130.255531 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 5.286 (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: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -492.911837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.911837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.829134 (E_RNA) where: Base-Base interactions energy: -368.879 where: short stacking energy: -133.075 Base-Backbone interact. energy: -1.822 local terms energy: -124.128900 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -607.558712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.558712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.797516 (E_RNA) where: Base-Base interactions energy: -444.377 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.731 local terms energy: -162.689183 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.306 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: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -603.517596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.517596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.962173 (E_RNA) where: Base-Base interactions energy: -437.798 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.001 local terms energy: -166.162946 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -49.805 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -601.119244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.119244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.319927 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.123 local terms energy: -162.853159 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -47.972 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -556.539530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.539530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.694937 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -148.162 Base-Backbone interact. energy: 2.382 local terms energy: -146.081846 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -41.287 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: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -592.290696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.290696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028036 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.001 local terms energy: -165.690030 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -549.910301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.910301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.962424 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -163.174 Base-Backbone interact. energy: 2.573 local terms energy: -133.214178 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -533.481351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.481351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.644112 (E_RNA) where: Base-Base interactions energy: -396.727 where: short stacking energy: -154.670 Base-Backbone interact. energy: 0.164 local terms energy: -142.081124 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -518.489053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.489053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.808921 (E_RNA) where: Base-Base interactions energy: -391.591 where: short stacking energy: -141.603 Base-Backbone interact. energy: 0.474 local terms energy: -127.691171 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -527.055986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.055986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.745050 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -147.559 Base-Backbone interact. energy: 0.759 local terms energy: -135.212219 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -501.527283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.527283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.942136 (E_RNA) where: Base-Base interactions energy: -379.697 where: short stacking energy: -144.924 Base-Backbone interact. energy: 1.402 local terms energy: -127.647401 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -610.691351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.691351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.841240 (E_RNA) where: Base-Base interactions energy: -455.036 where: short stacking energy: -175.049 Base-Backbone interact. energy: -0.123 local terms energy: -155.681653 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -47.467 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: 425 Temperature: 0.950000 Total energy: -605.953552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.953552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.138237 (E_RNA) where: Base-Base interactions energy: -444.946 where: short stacking energy: -174.573 Base-Backbone interact. energy: -0.001 local terms energy: -161.192042 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -47.260 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: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -600.835275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.835275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888993 (E_RNA) where: Base-Base interactions energy: -442.928 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.001 local terms energy: -157.959411 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -49.722 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: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -586.389014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.389014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.015524 (E_RNA) where: Base-Base interactions energy: -428.313 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.580 local terms energy: -158.122814 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -48.698 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: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -549.923404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.923404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.319670 (E_RNA) where: Base-Base interactions energy: -408.560 where: short stacking energy: -147.196 Base-Backbone interact. energy: 0.086 local terms energy: -142.610480 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -538.841225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.841225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.649887 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -153.522 Base-Backbone interact. energy: 3.254 local terms energy: -134.065477 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -530.366279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.366279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.445773 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -145.771 Base-Backbone interact. energy: -0.667 local terms energy: -130.370706 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 2.079 (S_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: 425 Temperature: 1.250000 Total energy: -532.511164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.511164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.943763 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -149.626 Base-Backbone interact. energy: 2.504 local terms energy: -135.612369 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -38.064 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: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -499.300847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.300847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.664183 (E_RNA) where: Base-Base interactions energy: -368.910 where: short stacking energy: -136.347 Base-Backbone interact. energy: -1.867 local terms energy: -130.887662 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 2.363 (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: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -503.541162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.541162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.451283 (E_RNA) where: Base-Base interactions energy: -381.895 where: short stacking energy: -133.718 Base-Backbone interact. energy: 0.368 local terms energy: -123.924490 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -601.577315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.052844 (E_RNA) where: Base-Base interactions energy: -438.578 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.003 local terms energy: -163.471743 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -51.090 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: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -604.218067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.218067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.278540 (E_RNA) where: Base-Base interactions energy: -450.999 where: short stacking energy: -179.080 Base-Backbone interact. energy: -0.002 local terms energy: -153.277989 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -597.410932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.410932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.595025 (E_RNA) where: Base-Base interactions energy: -447.281 where: short stacking energy: -176.311 Base-Backbone interact. energy: -0.004 local terms energy: -150.762372 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -588.429480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.429480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.799579 (E_RNA) where: Base-Base interactions energy: -429.486 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.122 local terms energy: -159.191190 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -554.484064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.484064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.069820 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -145.933 Base-Backbone interact. energy: 1.093 local terms energy: -140.571374 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -543.874601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.874601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.020085 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -153.698 Base-Backbone interact. energy: 0.509 local terms energy: -131.995279 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -40.553 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -528.621196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.621196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.754002 (E_RNA) where: Base-Base interactions energy: -393.626 where: short stacking energy: -144.685 Base-Backbone interact. energy: 2.516 local terms energy: -138.643634 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -519.251949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.251949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.982471 (E_RNA) where: Base-Base interactions energy: -384.157 where: short stacking energy: -140.560 Base-Backbone interact. energy: 5.573 local terms energy: -141.398285 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -37.923 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -501.987457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.987457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.637663 (E_RNA) where: Base-Base interactions energy: -377.933 where: short stacking energy: -138.226 Base-Backbone interact. energy: 4.676 local terms energy: -129.380241 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -505.299404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.299404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.776341 (E_RNA) where: Base-Base interactions energy: -380.566 where: short stacking energy: -137.578 Base-Backbone interact. energy: 1.434 local terms energy: -132.288245 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -610.322746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.322746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.493264 (E_RNA) where: Base-Base interactions energy: -454.525 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.002 local terms energy: -155.966612 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -51.288 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: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -605.281473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.281473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659482 (E_RNA) where: Base-Base interactions energy: -441.139 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.002 local terms energy: -165.570020 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -597.828062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.828062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.034926 (E_RNA) where: Base-Base interactions energy: -434.404 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.158 local terms energy: -163.472862 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.256 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: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -593.657871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.657871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.062418 (E_RNA) where: Base-Base interactions energy: -431.509 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.331 local terms energy: -162.223055 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -536.151730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.151730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.506716 (E_RNA) where: Base-Base interactions energy: -391.805 where: short stacking energy: -149.222 Base-Backbone interact. energy: -0.770 local terms energy: -146.931873 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -523.592338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.592338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.660579 (E_RNA) where: Base-Base interactions energy: -384.076 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.914 local terms energy: -139.670323 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -536.614263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.614263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.960831 (E_RNA) where: Base-Base interactions energy: -401.693 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.111 local terms energy: -136.156906 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -523.790365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.790365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.445000 (E_RNA) where: Base-Base interactions energy: -396.805 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.518 local terms energy: -127.122065 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -38.738 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: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -527.960946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.960946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.529212 (E_RNA) where: Base-Base interactions energy: -390.994 where: short stacking energy: -135.805 Base-Backbone interact. energy: 4.584 local terms energy: -142.118874 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -39.017 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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -514.409504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.409504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.660444 (E_RNA) where: Base-Base interactions energy: -387.850 where: short stacking energy: -149.693 Base-Backbone interact. energy: -1.804 local terms energy: -127.218391 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -610.235266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.235266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.701691 (E_RNA) where: Base-Base interactions energy: -442.873 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.002 local terms energy: -167.922807 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -611.839058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.839058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.009182 (E_RNA) where: Base-Base interactions energy: -453.153 where: short stacking energy: -177.114 Base-Backbone interact. energy: -0.000 local terms energy: -159.032612 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -602.069068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.069068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.233104 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.044 local terms energy: -164.221233 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -51.121 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: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -600.642608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.642608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.445340 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.002 local terms energy: -168.862579 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.490 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -527.053926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.053926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.675564 (E_RNA) where: Base-Base interactions energy: -385.796 where: short stacking energy: -144.870 Base-Backbone interact. energy: -0.982 local terms energy: -141.897590 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -38.752 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -529.848366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.848366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.648205 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -145.510 Base-Backbone interact. energy: 1.718 local terms energy: -150.856535 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 4.800 (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: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -534.390028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.390028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.795282 (E_RNA) where: Base-Base interactions energy: -392.785 where: short stacking energy: -154.285 Base-Backbone interact. energy: -1.423 local terms energy: -141.587260 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 1.405 (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: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -518.414391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.414391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.460072 (E_RNA) where: Base-Base interactions energy: -382.949 where: short stacking energy: -148.244 Base-Backbone interact. energy: 2.693 local terms energy: -139.753748 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -503.613515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.613515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.056654 (E_RNA) where: Base-Base interactions energy: -374.388 where: short stacking energy: -142.849 Base-Backbone interact. energy: 0.032 local terms energy: -132.698930 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -500.030120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.030120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.254673 (E_RNA) where: Base-Base interactions energy: -375.979 where: short stacking energy: -138.658 Base-Backbone interact. energy: -0.170 local terms energy: -124.105932 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -610.908161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.908161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.143929 (E_RNA) where: Base-Base interactions energy: -448.890 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.001 local terms energy: -162.253166 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -49.543 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -605.029204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.029204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.478765 (E_RNA) where: Base-Base interactions energy: -446.502 where: short stacking energy: -174.448 Base-Backbone interact. energy: -0.003 local terms energy: -159.286551 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -611.236277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.236277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.716275 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -174.113 Base-Backbone interact. energy: -0.000 local terms energy: -166.892136 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -591.402531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.402531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667452 (E_RNA) where: Base-Base interactions energy: -433.432 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.004 local terms energy: -158.231959 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -540.869843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.869843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.623797 (E_RNA) where: Base-Base interactions energy: -395.566 where: short stacking energy: -140.193 Base-Backbone interact. energy: 0.482 local terms energy: -146.540007 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -38.422 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: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -541.764427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.764427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.529922 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -152.873 Base-Backbone interact. energy: 1.657 local terms energy: -139.183939 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -41.042 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: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -525.948179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.948179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.513884 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -152.473 Base-Backbone interact. energy: 0.292 local terms energy: -134.964814 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -528.931672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.931672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.109057 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -146.118 Base-Backbone interact. energy: 0.485 local terms energy: -136.986796 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -499.754212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.754212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.116455 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.701 local terms energy: -106.731508 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -497.768254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.768254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.221056 (E_RNA) where: Base-Base interactions energy: -377.482 where: short stacking energy: -141.348 Base-Backbone interact. energy: -0.222 local terms energy: -125.517845 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 5.453 (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: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -618.947287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.947287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.107322 (E_RNA) where: Base-Base interactions energy: -450.219 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.000 local terms energy: -168.887565 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -611.391827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.391827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.729359 (E_RNA) where: Base-Base interactions energy: -444.431 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.001 local terms energy: -167.296563 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -596.624071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.624071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821563 (E_RNA) where: Base-Base interactions energy: -444.278 where: short stacking energy: -174.295 Base-Backbone interact. energy: -0.003 local terms energy: -152.540213 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.608 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: 430 Temperature: 1.050000 Total energy: -598.058774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.058774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.548423 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.041 local terms energy: -162.829797 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -552.283208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.283208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.940059 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -152.709 Base-Backbone interact. energy: -1.270 local terms energy: -150.516997 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -41.510 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: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -542.253547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.253547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.397830 (E_RNA) where: Base-Base interactions energy: -413.579 where: short stacking energy: -146.360 Base-Backbone interact. energy: 2.705 local terms energy: -131.524155 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -528.613575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.613575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.803047 (E_RNA) where: Base-Base interactions energy: -395.803 where: short stacking energy: -142.953 Base-Backbone interact. energy: 1.334 local terms energy: -135.334797 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -40.729 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: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -519.662015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.662015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.309178 (E_RNA) where: Base-Base interactions energy: -384.323 where: short stacking energy: -146.360 Base-Backbone interact. energy: 0.156 local terms energy: -137.624096 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -512.184140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.184140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.933798 (E_RNA) where: Base-Base interactions energy: -384.279 where: short stacking energy: -142.695 Base-Backbone interact. energy: 4.159 local terms energy: -132.813716 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -502.975307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.975307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.253115 (E_RNA) where: Base-Base interactions energy: -378.810 where: short stacking energy: -130.736 Base-Backbone interact. energy: -1.240 local terms energy: -126.203281 where: bonds (distance) C4'-P energy: -9.041 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -613.292836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.292836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.763610 (E_RNA) where: Base-Base interactions energy: -449.695 where: short stacking energy: -173.306 Base-Backbone interact. energy: -0.001 local terms energy: -164.067995 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -48.303 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: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -600.163504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.163504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.364538 (E_RNA) where: Base-Base interactions energy: -444.889 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.003 local terms energy: -156.367350 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.201 (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: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -595.751971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.751971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.998153 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.000 local terms energy: -152.553150 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -47.558 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: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -605.379677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.379677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.596118 (E_RNA) where: Base-Base interactions energy: -452.113 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.290 local terms energy: -153.192906 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -50.483 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: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -547.953859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.953859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161626 (E_RNA) where: Base-Base interactions energy: -408.394 where: short stacking energy: -151.297 Base-Backbone interact. energy: 1.443 local terms energy: -141.210588 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -517.467496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.467496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.189310 (E_RNA) where: Base-Base interactions energy: -391.304 where: short stacking energy: -142.287 Base-Backbone interact. energy: 0.351 local terms energy: -128.236748 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -524.417615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.417615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.701136 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.293 local terms energy: -132.601878 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -40.766 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -518.267018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.267018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.135415 (E_RNA) where: Base-Base interactions energy: -380.590 where: short stacking energy: -137.216 Base-Backbone interact. energy: -1.079 local terms energy: -138.466953 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -508.100594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.100594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.395990 (E_RNA) where: Base-Base interactions energy: -388.910 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.643 local terms energy: -121.168574 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -494.732938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.732938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.078669 (E_RNA) where: Base-Base interactions energy: -382.430 where: short stacking energy: -141.805 Base-Backbone interact. energy: 3.877 local terms energy: -116.526109 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -609.113547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.113547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.230365 (E_RNA) where: Base-Base interactions energy: -448.116 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.000 local terms energy: -161.622729 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -588.915953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.915953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.322392 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.286 local terms energy: -154.248200 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -599.856769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.856769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293586 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.001 local terms energy: -159.518046 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.356 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: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -596.147859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.147859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737207 (E_RNA) where: Base-Base interactions energy: -441.891 where: short stacking energy: -177.518 Base-Backbone interact. energy: -0.000 local terms energy: -154.845517 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -547.256984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.256984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.019477 (E_RNA) where: Base-Base interactions energy: -412.700 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.024 local terms energy: -135.952476 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -539.683967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.683967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.987252 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.410 local terms energy: -141.084566 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 1.303 (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: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -520.539825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.539825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.250152 (E_RNA) where: Base-Base interactions energy: -387.959 where: short stacking energy: -145.219 Base-Backbone interact. energy: 0.314 local terms energy: -133.605330 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -513.452644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.452644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.800601 (E_RNA) where: Base-Base interactions energy: -385.663 where: short stacking energy: -138.371 Base-Backbone interact. energy: 1.335 local terms energy: -132.472510 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 3.348 (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: 432 Temperature: 1.300000 Total energy: -498.559114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.559114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.724294 (E_RNA) where: Base-Base interactions energy: -381.985 where: short stacking energy: -145.622 Base-Backbone interact. energy: -1.229 local terms energy: -121.510385 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -508.518856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.518856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.952008 (E_RNA) where: Base-Base interactions energy: -387.232 where: short stacking energy: -143.484 Base-Backbone interact. energy: 0.409 local terms energy: -122.379690 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -604.461382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.461382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.186210 (E_RNA) where: Base-Base interactions energy: -444.995 where: short stacking energy: -175.741 Base-Backbone interact. energy: -0.005 local terms energy: -160.186587 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.118 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: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -609.811439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.811439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.017877 (E_RNA) where: Base-Base interactions energy: -449.620 where: short stacking energy: -176.961 Base-Backbone interact. energy: -0.200 local terms energy: -160.198147 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -590.982311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.982311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.506230 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.005 local terms energy: -167.213280 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -595.808667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.808667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.070106 (E_RNA) where: Base-Base interactions energy: -435.792 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.123 local terms energy: -160.154874 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -47.474 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: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -552.809518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.809518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.156215 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -147.258 Base-Backbone interact. energy: -1.163 local terms energy: -147.698629 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -527.368420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.368420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.016550 (E_RNA) where: Base-Base interactions energy: -392.950 where: short stacking energy: -146.855 Base-Backbone interact. energy: 0.701 local terms energy: -135.767391 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -532.219863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.219863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.274678 (E_RNA) where: Base-Base interactions energy: -394.014 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.539 local terms energy: -140.721762 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -518.284560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.284560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.478310 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -143.349 Base-Backbone interact. energy: 0.236 local terms energy: -132.463331 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -498.094324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.094324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.286280 (E_RNA) where: Base-Base interactions energy: -369.742 where: short stacking energy: -134.661 Base-Backbone interact. energy: 2.117 local terms energy: -131.661265 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 1.192 (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: 433 Temperature: 1.350000 Total energy: -506.433801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.433801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.007280 (E_RNA) where: Base-Base interactions energy: -377.728 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.154 local terms energy: -132.125357 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -610.737256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.737256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.835222 (E_RNA) where: Base-Base interactions energy: -449.439 where: short stacking energy: -176.779 Base-Backbone interact. energy: -0.122 local terms energy: -161.440818 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -609.512406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.512406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.568091 (E_RNA) where: Base-Base interactions energy: -453.222 where: short stacking energy: -173.509 Base-Backbone interact. energy: -0.005 local terms energy: -156.340790 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -603.243948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.243948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.490671 (E_RNA) where: Base-Base interactions energy: -447.377 where: short stacking energy: -174.038 Base-Backbone interact. energy: -0.002 local terms energy: -156.111335 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -594.206498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.206498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.255533 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.044 local terms energy: -156.043686 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -553.068715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.068715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.482322 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -145.552 Base-Backbone interact. energy: -1.731 local terms energy: -145.360232 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -521.634604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.634604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.591397 (E_RNA) where: Base-Base interactions energy: -390.620 where: short stacking energy: -142.955 Base-Backbone interact. energy: 1.049 local terms energy: -136.020155 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -527.676435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.676435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.475088 (E_RNA) where: Base-Base interactions energy: -394.469 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.436 local terms energy: -133.570122 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -531.032223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.032223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.372647 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.615 local terms energy: -138.191387 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -40.246 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: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -492.623606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.623606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.270684 (E_RNA) where: Base-Base interactions energy: -364.337 where: short stacking energy: -137.673 Base-Backbone interact. energy: -0.979 local terms energy: -129.954682 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -485.777448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.777448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099895 (E_RNA) where: Base-Base interactions energy: -364.788 where: short stacking energy: -132.943 Base-Backbone interact. energy: -0.079 local terms energy: -123.232240 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -618.015607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.015607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.244805 (E_RNA) where: Base-Base interactions energy: -449.188 where: short stacking energy: -175.810 Base-Backbone interact. energy: -0.587 local terms energy: -168.494692 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.229 (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: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -610.076362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.076362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.170097 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.041 local terms energy: -163.649987 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -49.466 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: 435 Temperature: 1.000000 Total energy: -601.131879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.131879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.341434 (E_RNA) where: Base-Base interactions energy: -441.971 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.002 local terms energy: -159.368345 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -52.229 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -565.388281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.388281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.082469 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -151.205 Base-Backbone interact. energy: 0.148 local terms energy: -147.331425 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -571.030819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.030819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817402 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.078 local terms energy: -155.726723 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -538.297905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.297905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.041470 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -147.725 Base-Backbone interact. energy: -0.201 local terms energy: -135.803949 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -504.750135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.750135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.198571 (E_RNA) where: Base-Base interactions energy: -380.375 where: short stacking energy: -144.916 Base-Backbone interact. energy: 2.037 local terms energy: -129.860489 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -507.076696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.076696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.403887 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -135.802 Base-Backbone interact. energy: 0.383 local terms energy: -134.310648 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -518.862864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.862864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.316444 (E_RNA) where: Base-Base interactions energy: -364.652 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.933 local terms energy: -154.731901 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -486.796394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.796394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.795387 (E_RNA) where: Base-Base interactions energy: -360.942 where: short stacking energy: -137.551 Base-Backbone interact. energy: 0.984 local terms energy: -129.837597 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -605.828132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.828132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.090799 (E_RNA) where: Base-Base interactions energy: -447.758 where: short stacking energy: -176.007 Base-Backbone interact. energy: -0.001 local terms energy: -158.332380 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -607.230361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.230361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.487358 (E_RNA) where: Base-Base interactions energy: -448.565 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.785 local terms energy: -158.137011 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.101 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: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -566.470330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886953 (E_RNA) where: Base-Base interactions energy: -416.435 where: short stacking energy: -146.409 Base-Backbone interact. energy: -1.931 local terms energy: -150.818149 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -594.696863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.696863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.172034 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.000 local terms energy: -159.079180 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -551.665228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.665228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.259209 (E_RNA) where: Base-Base interactions energy: -407.998 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.499 local terms energy: -143.761832 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -41.365 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: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -570.980371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.094750 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.269 local terms energy: -150.397188 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -517.803041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.803041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.774135 (E_RNA) where: Base-Base interactions energy: -394.821 where: short stacking energy: -145.792 Base-Backbone interact. energy: 0.760 local terms energy: -129.713109 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 5.971 (S_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: 436 Temperature: 1.250000 Total energy: -499.780938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.780938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.285205 (E_RNA) where: Base-Base interactions energy: -382.901 where: short stacking energy: -145.215 Base-Backbone interact. energy: 2.529 local terms energy: -120.912291 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -502.338478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.338478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.639984 (E_RNA) where: Base-Base interactions energy: -372.945 where: short stacking energy: -134.326 Base-Backbone interact. energy: -2.710 local terms energy: -126.985113 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -488.924633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.924633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.529532 (E_RNA) where: Base-Base interactions energy: -375.716 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.049 local terms energy: -115.764494 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -612.562715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.562715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.727379 (E_RNA) where: Base-Base interactions energy: -451.448 where: short stacking energy: -177.125 Base-Backbone interact. energy: -0.001 local terms energy: -161.277613 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -612.882694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.882694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.997280 (E_RNA) where: Base-Base interactions energy: -446.467 where: short stacking energy: -173.205 Base-Backbone interact. energy: -0.000 local terms energy: -166.530197 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -561.758404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.758404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.652944 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -155.733 Base-Backbone interact. energy: 0.156 local terms energy: -139.238905 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -585.810060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.810060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.251289 (E_RNA) where: Base-Base interactions energy: -433.272 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.157 local terms energy: -152.821982 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -49.881 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: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -550.272327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.272327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.896340 (E_RNA) where: Base-Base interactions energy: -406.888 where: short stacking energy: -150.698 Base-Backbone interact. energy: 4.124 local terms energy: -148.131747 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -573.442149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.442149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.846528 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.004 local terms energy: -156.196504 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -542.077981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.077981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.663906 (E_RNA) where: Base-Base interactions energy: -397.178 where: short stacking energy: -145.476 Base-Backbone interact. energy: 1.743 local terms energy: -147.228858 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -38.573 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: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -517.459403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.459403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.565453 (E_RNA) where: Base-Base interactions energy: -380.823 where: short stacking energy: -137.925 Base-Backbone interact. energy: -1.335 local terms energy: -136.407342 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -37.870 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: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -491.830132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.830132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.916898 (E_RNA) where: Base-Base interactions energy: -354.219 where: short stacking energy: -133.785 Base-Backbone interact. energy: -1.397 local terms energy: -138.301078 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -38.859 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: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -502.352280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.352280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.097214 (E_RNA) where: Base-Base interactions energy: -361.566 where: short stacking energy: -131.527 Base-Backbone interact. energy: -0.876 local terms energy: -140.655157 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -36.421 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: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -604.494142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.494142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.601604 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.125 local terms energy: -166.913733 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -602.533895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.533895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.973950 (E_RNA) where: Base-Base interactions energy: -445.900 where: short stacking energy: -171.928 Base-Backbone interact. energy: -0.002 local terms energy: -157.072071 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -594.882128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.882128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.439234 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.002 local terms energy: -152.493425 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -50.851 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: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -560.822054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.822054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.059527 (E_RNA) where: Base-Base interactions energy: -415.356 where: short stacking energy: -147.717 Base-Backbone interact. energy: -0.997 local terms energy: -146.550812 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -590.692544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.692544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.813011 (E_RNA) where: Base-Base interactions energy: -436.564 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.077 local terms energy: -154.666091 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -530.885177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.885177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.570403 (E_RNA) where: Base-Base interactions energy: -390.078 where: short stacking energy: -144.849 Base-Backbone interact. energy: -1.027 local terms energy: -140.465288 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -40.196 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -524.541733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.541733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.235858 (E_RNA) where: Base-Base interactions energy: -389.048 where: short stacking energy: -138.911 Base-Backbone interact. energy: 4.579 local terms energy: -140.766399 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -39.667 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -510.355852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.355852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.093650 (E_RNA) where: Base-Base interactions energy: -387.118 where: short stacking energy: -145.498 Base-Backbone interact. energy: 2.307 local terms energy: -126.282739 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -481.333108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.333108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.745745 (E_RNA) where: Base-Base interactions energy: -350.233 where: short stacking energy: -133.819 Base-Backbone interact. energy: 1.657 local terms energy: -135.169431 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 2.413 (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: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -505.087768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.087768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.824925 (E_RNA) where: Base-Base interactions energy: -379.424 where: short stacking energy: -142.472 Base-Backbone interact. energy: -0.509 local terms energy: -125.891937 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -617.900263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.900263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.077649 (E_RNA) where: Base-Base interactions energy: -450.649 where: short stacking energy: -177.497 Base-Backbone interact. energy: -0.000 local terms energy: -167.428106 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -598.429471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.429471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.569412 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.001 local terms energy: -155.739470 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -593.772751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.772751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.226888 (E_RNA) where: Base-Base interactions energy: -436.085 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.002 local terms energy: -158.139319 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -586.276204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.276204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.610323 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.001 local terms energy: -156.319029 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -560.850168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.850168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.085043 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -148.546 Base-Backbone interact. energy: 0.080 local terms energy: -149.972832 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -40.227 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: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -526.132376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.132376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.611838 (E_RNA) where: Base-Base interactions energy: -391.619 where: short stacking energy: -144.013 Base-Backbone interact. energy: 1.149 local terms energy: -136.141737 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -527.396547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.396547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.635526 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -146.797 Base-Backbone interact. energy: -0.344 local terms energy: -130.659488 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -515.826473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.826473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.411734 (E_RNA) where: Base-Base interactions energy: -381.460 where: short stacking energy: -141.600 Base-Backbone interact. energy: 2.281 local terms energy: -138.232717 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -485.945466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.945466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.753712 (E_RNA) where: Base-Base interactions energy: -371.581 where: short stacking energy: -138.568 Base-Backbone interact. energy: 2.958 local terms energy: -119.131126 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -493.756637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.756637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.891907 (E_RNA) where: Base-Base interactions energy: -375.079 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.172 local terms energy: -123.641167 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -611.491542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.491542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.681368 (E_RNA) where: Base-Base interactions energy: -444.275 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.017 local terms energy: -167.389273 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -49.501 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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -608.097159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.097159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.215110 (E_RNA) where: Base-Base interactions energy: -447.562 where: short stacking energy: -176.674 Base-Backbone interact. energy: -0.122 local terms energy: -161.877593 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -593.600376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.600376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.956960 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.083 local terms energy: -153.439291 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -589.328994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.328994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.481678 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.001 local terms energy: -151.617694 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -550.722294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.722294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.165019 (E_RNA) where: Base-Base interactions energy: -412.273 where: short stacking energy: -145.669 Base-Backbone interact. energy: 0.867 local terms energy: -141.793191 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -534.801631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.801631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.190776 (E_RNA) where: Base-Base interactions energy: -404.475 where: short stacking energy: -146.475 Base-Backbone interact. energy: 0.132 local terms energy: -130.847978 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -41.139 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: 440 Temperature: 1.200000 Total energy: -532.866260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.866260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.221339 (E_RNA) where: Base-Base interactions energy: -396.558 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.976 local terms energy: -139.686986 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -496.305676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.305676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.727624 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -145.955 Base-Backbone interact. energy: -0.130 local terms energy: -115.009636 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -488.372573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.372573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.180016 (E_RNA) where: Base-Base interactions energy: -369.397 where: short stacking energy: -134.424 Base-Backbone interact. energy: -1.001 local terms energy: -122.781590 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -509.207129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.207129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.366222 (E_RNA) where: Base-Base interactions energy: -385.986 where: short stacking energy: -153.083 Base-Backbone interact. energy: 0.611 local terms energy: -125.266129 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -11.870 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -614.067613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.067613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.295783 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -168.201 Base-Backbone interact. energy: 0.228 local terms energy: -173.253815 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -600.828720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.828720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.412228 (E_RNA) where: Base-Base interactions energy: -439.827 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.000 local terms energy: -161.584730 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -48.599 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: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -588.753932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.753932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.028884 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.123 local terms energy: -163.710533 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.800 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -559.537261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.537261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.957181 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -150.881 Base-Backbone interact. energy: 2.139 local terms energy: -145.372761 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -589.744056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.744056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.396903 (E_RNA) where: Base-Base interactions energy: -429.574 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.001 local terms energy: -160.822243 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.360 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: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -544.526268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.526268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.849542 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -149.465 Base-Backbone interact. energy: -1.168 local terms energy: -130.492596 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -522.218057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.218057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.616578 (E_RNA) where: Base-Base interactions energy: -383.145 where: short stacking energy: -140.527 Base-Backbone interact. energy: 0.757 local terms energy: -142.228339 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -488.703109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.703109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.386591 (E_RNA) where: Base-Base interactions energy: -373.493 where: short stacking energy: -137.212 Base-Backbone interact. energy: 2.853 local terms energy: -120.746253 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -504.933411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.933411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.994443 (E_RNA) where: Base-Base interactions energy: -377.145 where: short stacking energy: -136.264 Base-Backbone interact. energy: 0.291 local terms energy: -129.139636 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -500.592138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.592138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.745614 (E_RNA) where: Base-Base interactions energy: -375.866 where: short stacking energy: -148.680 Base-Backbone interact. energy: -1.245 local terms energy: -127.024608 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -605.374175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.374175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.802138 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.001 local terms energy: -166.548022 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -610.190985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.190985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.382838 (E_RNA) where: Base-Base interactions energy: -449.349 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.001 local terms energy: -161.033004 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -51.625 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -601.544050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.544050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.605180 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.211 local terms energy: -161.543260 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -561.757181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.757181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.231942 (E_RNA) where: Base-Base interactions energy: -421.964 where: short stacking energy: -147.929 Base-Backbone interact. energy: -1.265 local terms energy: -139.003177 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -578.753036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.753036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.912128 (E_RNA) where: Base-Base interactions energy: -432.803 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.048 local terms energy: -146.145156 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -537.130012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.130012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.671266 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.637 local terms energy: -130.593956 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -503.876458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.876458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.206287 (E_RNA) where: Base-Base interactions energy: -380.648 where: short stacking energy: -136.085 Base-Backbone interact. energy: 1.205 local terms energy: -130.763169 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 6.330 (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: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -492.664533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.664533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.706579 (E_RNA) where: Base-Base interactions energy: -363.525 where: short stacking energy: -137.820 Base-Backbone interact. energy: -0.393 local terms energy: -135.788636 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -491.999066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.999066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.971482 (E_RNA) where: Base-Base interactions energy: -368.226 where: short stacking energy: -137.243 Base-Backbone interact. energy: 0.337 local terms energy: -129.288956 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -505.617193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.617193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.385563 (E_RNA) where: Base-Base interactions energy: -369.051 where: short stacking energy: -139.581 Base-Backbone interact. energy: -1.571 local terms energy: -135.861215 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -622.331801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.331801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.416079 (E_RNA) where: Base-Base interactions energy: -454.479 where: short stacking energy: -177.803 Base-Backbone interact. energy: -0.122 local terms energy: -167.815481 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -607.947895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.947895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.144265 (E_RNA) where: Base-Base interactions energy: -451.191 where: short stacking energy: -175.319 Base-Backbone interact. energy: -0.055 local terms energy: -157.322862 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -606.047484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.047484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.349848 (E_RNA) where: Base-Base interactions energy: -445.948 where: short stacking energy: -176.853 Base-Backbone interact. energy: -0.003 local terms energy: -160.398658 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -589.457200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.457200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196453 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.016 local terms energy: -155.069318 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.766 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: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -549.452202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.452202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.525728 (E_RNA) where: Base-Base interactions energy: -409.831 where: short stacking energy: -148.896 Base-Backbone interact. energy: -1.035 local terms energy: -139.659937 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 1.074 (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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -547.750811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.750811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.531504 (E_RNA) where: Base-Base interactions energy: -399.029 where: short stacking energy: -144.286 Base-Backbone interact. energy: 1.517 local terms energy: -151.019565 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -41.296 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: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -519.920853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.920853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.287060 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -149.443 Base-Backbone interact. energy: 0.923 local terms energy: -124.185401 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -519.372859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.372859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.586691 (E_RNA) where: Base-Base interactions energy: -397.625 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.894 local terms energy: -121.969162 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -502.012215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.012215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.540355 (E_RNA) where: Base-Base interactions energy: -370.354 where: short stacking energy: -134.711 Base-Backbone interact. energy: 1.678 local terms energy: -135.864481 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -502.553092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.553092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.501637 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -149.142 Base-Backbone interact. energy: 1.245 local terms energy: -112.530334 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -616.845559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.845559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.127504 (E_RNA) where: Base-Base interactions energy: -454.011 where: short stacking energy: -174.287 Base-Backbone interact. energy: -0.001 local terms energy: -163.115040 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.883 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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -604.365692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.365692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.701667 (E_RNA) where: Base-Base interactions energy: -451.026 where: short stacking energy: -177.069 Base-Backbone interact. energy: -0.123 local terms energy: -153.779860 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -601.425615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.425615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.770220 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.009 local terms energy: -169.220045 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -592.374301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.374301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.663527 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.000 local terms energy: -154.900912 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.517 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: 444 Temperature: 1.100000 Total energy: -546.888964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.888964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.287249 (E_RNA) where: Base-Base interactions energy: -407.173 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.260 local terms energy: -139.854555 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -38.838 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: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -532.670923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.670923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.383064 (E_RNA) where: Base-Base interactions energy: -405.759 where: short stacking energy: -153.011 Base-Backbone interact. energy: 2.562 local terms energy: -130.186159 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -514.131263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.131263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.640370 (E_RNA) where: Base-Base interactions energy: -390.956 where: short stacking energy: -138.702 Base-Backbone interact. energy: 0.579 local terms energy: -125.263630 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -517.992124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.992124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.311606 (E_RNA) where: Base-Base interactions energy: -384.573 where: short stacking energy: -137.689 Base-Backbone interact. energy: 1.852 local terms energy: -136.589718 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -498.021454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.021454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.731939 (E_RNA) where: Base-Base interactions energy: -365.023 where: short stacking energy: -136.586 Base-Backbone interact. energy: -0.358 local terms energy: -134.350934 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -503.126908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.126908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.025814 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -144.155 Base-Backbone interact. energy: -1.075 local terms energy: -124.909151 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -612.406352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.406352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.794807 (E_RNA) where: Base-Base interactions energy: -448.767 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.000 local terms energy: -164.027554 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -608.034635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.034635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.242907 (E_RNA) where: Base-Base interactions energy: -441.144 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.001 local terms energy: -167.097604 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.992 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: 445 Temperature: 1.000000 Total energy: -597.289221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.289221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.404262 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.158 local terms energy: -161.366979 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -583.570500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.570500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.323223 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.012 local terms energy: -149.176587 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -550.621253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.621253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.149882 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.399 local terms energy: -148.469533 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -41.156 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -542.820162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.820162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.122291 (E_RNA) where: Base-Base interactions energy: -413.974 where: short stacking energy: -153.558 Base-Backbone interact. energy: 1.356 local terms energy: -130.504245 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -38.813 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -505.272602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.272602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.664786 (E_RNA) where: Base-Base interactions energy: -390.109 where: short stacking energy: -142.707 Base-Backbone interact. energy: 3.279 local terms energy: -120.551782 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -502.351577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.351577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.007047 (E_RNA) where: Base-Base interactions energy: -375.800 where: short stacking energy: -141.008 Base-Backbone interact. energy: 4.995 local terms energy: -132.201359 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -36.701 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: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -514.695465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.695465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.288855 (E_RNA) where: Base-Base interactions energy: -388.362 where: short stacking energy: -142.797 Base-Backbone interact. energy: 3.600 local terms energy: -130.526045 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -500.521336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.521336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.901113 (E_RNA) where: Base-Base interactions energy: -379.565 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.597 local terms energy: -125.154898 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -605.145138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.145138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488305 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.786 local terms energy: -167.701600 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.242 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: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -608.695833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.695833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.003000 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.630 local terms energy: -171.775290 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -607.854132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.854132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.425934 (E_RNA) where: Base-Base interactions energy: -447.264 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.002 local terms energy: -161.160372 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.858 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: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -592.744810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.744810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.082576 (E_RNA) where: Base-Base interactions energy: -442.827 where: short stacking energy: -174.978 Base-Backbone interact. energy: -0.001 local terms energy: -150.254955 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -51.122 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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -523.931992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.931992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.026755 (E_RNA) where: Base-Base interactions energy: -401.565 where: short stacking energy: -150.019 Base-Backbone interact. energy: 0.536 local terms energy: -128.997375 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 6.095 (S_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: 446 Temperature: 1.150000 Total energy: -539.883848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.883848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.732857 (E_RNA) where: Base-Base interactions energy: -403.219 where: short stacking energy: -151.572 Base-Backbone interact. energy: 0.972 local terms energy: -138.486743 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -42.330 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -515.965687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.965687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.725583 (E_RNA) where: Base-Base interactions energy: -400.183 where: short stacking energy: -149.073 Base-Backbone interact. energy: -0.558 local terms energy: -115.984343 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -37.348 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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -508.064544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.064544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.928551 (E_RNA) where: Base-Base interactions energy: -371.409 where: short stacking energy: -142.903 Base-Backbone interact. energy: 0.343 local terms energy: -138.862560 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -501.435261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.435261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.498724 (E_RNA) where: Base-Base interactions energy: -372.898 where: short stacking energy: -138.313 Base-Backbone interact. energy: -0.591 local terms energy: -129.010304 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 1.063 (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: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -492.347173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.347173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.393252 (E_RNA) where: Base-Base interactions energy: -366.876 where: short stacking energy: -129.420 Base-Backbone interact. energy: 1.291 local terms energy: -130.808797 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -615.066355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.066355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.452902 (E_RNA) where: Base-Base interactions energy: -450.019 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.001 local terms energy: -165.433596 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -608.249716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.249716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.685998 (E_RNA) where: Base-Base interactions energy: -446.592 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.000 local terms energy: -162.796355 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -603.738681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.738681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.447562 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -174.493 Base-Backbone interact. energy: -0.041 local terms energy: -162.490885 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -52.020 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: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -591.714286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.714286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.853572 (E_RNA) where: Base-Base interactions energy: -437.217 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.041 local terms energy: -154.595802 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -49.231 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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -525.758406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.758406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.298943 (E_RNA) where: Base-Base interactions energy: -389.859 where: short stacking energy: -142.781 Base-Backbone interact. energy: -0.445 local terms energy: -137.461516 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -535.405181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.405181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.198887 (E_RNA) where: Base-Base interactions energy: -401.688 where: short stacking energy: -154.010 Base-Backbone interact. energy: 1.218 local terms energy: -135.728544 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -539.198285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.198285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.596973 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -150.605 Base-Backbone interact. energy: 0.329 local terms energy: -134.048316 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -508.213263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.213263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.121470 (E_RNA) where: Base-Base interactions energy: -388.122 where: short stacking energy: -142.330 Base-Backbone interact. energy: -0.475 local terms energy: -120.524196 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -505.229698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.229698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.743238 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -131.175 Base-Backbone interact. energy: -0.765 local terms energy: -129.576951 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -37.824 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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -477.643478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.643478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.450506 (E_RNA) where: Base-Base interactions energy: -355.065 where: short stacking energy: -124.579 Base-Backbone interact. energy: 0.397 local terms energy: -124.782697 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -615.877604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.877604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.014495 (E_RNA) where: Base-Base interactions energy: -455.476 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.004 local terms energy: -160.534352 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -612.362634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.362634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.010709 (E_RNA) where: Base-Base interactions energy: -449.576 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.003 local terms energy: -163.517820 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -595.010661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.010661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.260552 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.003 local terms energy: -157.308810 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -600.343025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.343025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.451613 (E_RNA) where: Base-Base interactions energy: -446.673 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.001 local terms energy: -153.778205 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -51.220 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: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -550.283667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.283667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.568879 (E_RNA) where: Base-Base interactions energy: -403.015 where: short stacking energy: -150.450 Base-Backbone interact. energy: 3.200 local terms energy: -150.754132 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -533.700235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.700235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.101873 (E_RNA) where: Base-Base interactions energy: -399.501 where: short stacking energy: -149.949 Base-Backbone interact. energy: 1.384 local terms energy: -137.984591 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -517.844500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.844500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.316443 (E_RNA) where: Base-Base interactions energy: -376.371 where: short stacking energy: -137.665 Base-Backbone interact. energy: 0.368 local terms energy: -145.313900 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -516.762246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.762246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.578425 (E_RNA) where: Base-Base interactions energy: -382.536 where: short stacking energy: -145.184 Base-Backbone interact. energy: 0.309 local terms energy: -135.351452 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -37.805 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -515.137120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.137120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.491998 (E_RNA) where: Base-Base interactions energy: -400.534 where: short stacking energy: -142.336 Base-Backbone interact. energy: 7.169 local terms energy: -122.126917 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -493.998489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.998489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.135173 (E_RNA) where: Base-Base interactions energy: -375.309 where: short stacking energy: -139.665 Base-Backbone interact. energy: 0.695 local terms energy: -122.521880 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -613.273038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.273038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.432754 (E_RNA) where: Base-Base interactions energy: -447.171 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.001 local terms energy: -166.261096 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -609.442325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.442325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.866297 (E_RNA) where: Base-Base interactions energy: -446.339 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.001 local terms energy: -163.526846 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -600.477586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.477586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.142438 (E_RNA) where: Base-Base interactions energy: -437.615 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.012 local terms energy: -163.515258 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -49.969 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: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -587.083223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.083223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.479665 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.211 local terms energy: -156.112250 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -545.095373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.095373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.060010 (E_RNA) where: Base-Base interactions energy: -404.335 where: short stacking energy: -147.692 Base-Backbone interact. energy: -0.879 local terms energy: -141.845743 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -544.018497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.018497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.783257 (E_RNA) where: Base-Base interactions energy: -419.985 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.262 local terms energy: -124.536899 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -41.350 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: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -516.711648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.711648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.956380 (E_RNA) where: Base-Base interactions energy: -392.836 where: short stacking energy: -154.915 Base-Backbone interact. energy: 0.721 local terms energy: -127.309639 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -515.855568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.855568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.227620 (E_RNA) where: Base-Base interactions energy: -381.008 where: short stacking energy: -137.360 Base-Backbone interact. energy: 2.043 local terms energy: -137.262825 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -490.618560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.618560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.097218 (E_RNA) where: Base-Base interactions energy: -373.376 where: short stacking energy: -136.914 Base-Backbone interact. energy: 0.881 local terms energy: -120.601741 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -481.543233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.543233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.058371 (E_RNA) where: Base-Base interactions energy: -362.051 where: short stacking energy: -133.711 Base-Backbone interact. energy: -0.806 local terms energy: -125.097310 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -605.692571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.692571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.768019 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.004 local terms energy: -158.919466 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -597.402630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.402630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.582312 (E_RNA) where: Base-Base interactions energy: -438.929 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.003 local terms energy: -158.650812 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -604.232628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.232628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.791920 (E_RNA) where: Base-Base interactions energy: -447.212 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.001 local terms energy: -157.579119 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -593.677313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.677313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.827013 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.041 local terms energy: -153.878115 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -558.983463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.983463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.630663 (E_RNA) where: Base-Base interactions energy: -408.165 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.251 local terms energy: -151.215158 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -531.296488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.296488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.377227 (E_RNA) where: Base-Base interactions energy: -394.859 where: short stacking energy: -150.768 Base-Backbone interact. energy: 1.257 local terms energy: -137.775010 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -40.098 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: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -517.095243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.095243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.204567 (E_RNA) where: Base-Base interactions energy: -393.719 where: short stacking energy: -135.653 Base-Backbone interact. energy: 1.181 local terms energy: -125.666546 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -521.380798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.380798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.743813 (E_RNA) where: Base-Base interactions energy: -383.203 where: short stacking energy: -147.075 Base-Backbone interact. energy: 2.215 local terms energy: -141.755962 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -495.466560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.466560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.599527 (E_RNA) where: Base-Base interactions energy: -377.618 where: short stacking energy: -146.337 Base-Backbone interact. energy: 1.418 local terms energy: -123.382651 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -495.325384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.325384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.225393 (E_RNA) where: Base-Base interactions energy: -379.494 where: short stacking energy: -144.293 Base-Backbone interact. energy: 0.893 local terms energy: -118.625028 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -606.525060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.525060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.892193 (E_RNA) where: Base-Base interactions energy: -449.063 where: short stacking energy: -174.742 Base-Backbone interact. energy: -0.006 local terms energy: -157.823283 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -597.218990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.218990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.027069 (E_RNA) where: Base-Base interactions energy: -438.937 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.173 local terms energy: -158.916350 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -598.275714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.275714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.455219 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.001 local terms energy: -160.504882 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -595.882323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.040635 (E_RNA) where: Base-Base interactions energy: -449.247 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.008 local terms energy: -146.785460 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -50.366 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: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -552.372888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.372888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.078031 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.704 local terms energy: -144.299986 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -524.974392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.974392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.183192 (E_RNA) where: Base-Base interactions energy: -400.088 where: short stacking energy: -147.187 Base-Backbone interact. energy: -0.226 local terms energy: -124.869017 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -37.268 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: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -519.491107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.491107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.528911 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -145.035 Base-Backbone interact. energy: 1.234 local terms energy: -122.820156 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 2.038 (S_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: 451 Temperature: 1.250000 Total energy: -520.457009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.457009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.737578 (E_RNA) where: Base-Base interactions energy: -402.471 where: short stacking energy: -148.727 Base-Backbone interact. energy: 2.910 local terms energy: -121.176454 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -497.822792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.822792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.603680 (E_RNA) where: Base-Base interactions energy: -373.162 where: short stacking energy: -138.777 Base-Backbone interact. energy: -1.460 local terms energy: -129.528349 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -478.924736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.924736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.748606 (E_RNA) where: Base-Base interactions energy: -361.345 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.202 local terms energy: -120.200970 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 2.824 (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: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -602.531893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.531893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.998548 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.096 local terms energy: -162.762753 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -46.484 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: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -603.612352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.612352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.017662 (E_RNA) where: Base-Base interactions energy: -454.131 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.001 local terms energy: -149.884985 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -47.501 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: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -605.056773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.056773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.486269 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.003 local terms energy: -163.896126 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -593.544587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.932522 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.041 local terms energy: -159.541215 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -556.452324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.452324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.468350 (E_RNA) where: Base-Base interactions energy: -409.224 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.631 local terms energy: -147.613273 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -543.141046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.141046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.250780 (E_RNA) where: Base-Base interactions energy: -407.594 where: short stacking energy: -152.934 Base-Backbone interact. energy: 2.192 local terms energy: -138.848498 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 1.110 (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: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -524.198347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.198347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.518860 (E_RNA) where: Base-Base interactions energy: -397.232 where: short stacking energy: -154.396 Base-Backbone interact. energy: 0.362 local terms energy: -128.573358 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -517.370523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.370523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.621355 (E_RNA) where: Base-Base interactions energy: -386.246 where: short stacking energy: -146.460 Base-Backbone interact. energy: 1.657 local terms energy: -134.032155 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -492.824453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.824453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.609348 (E_RNA) where: Base-Base interactions energy: -363.278 where: short stacking energy: -133.231 Base-Backbone interact. energy: -0.320 local terms energy: -131.011967 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -503.360368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.360368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.367401 (E_RNA) where: Base-Base interactions energy: -377.638 where: short stacking energy: -143.359 Base-Backbone interact. energy: -1.878 local terms energy: -126.141636 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -610.817038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.817038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.145794 (E_RNA) where: Base-Base interactions energy: -453.384 where: short stacking energy: -173.929 Base-Backbone interact. energy: -0.003 local terms energy: -157.758676 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -609.983549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.983549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.183365 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.001 local terms energy: -168.310523 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -591.530911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.530911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.713672 (E_RNA) where: Base-Base interactions energy: -438.950 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.591 local terms energy: -152.172894 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -594.590425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.590425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.937530 (E_RNA) where: Base-Base interactions energy: -439.990 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.001 local terms energy: -154.946388 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -51.637 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: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -560.299867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.299867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.753516 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -156.537 Base-Backbone interact. energy: -1.086 local terms energy: -147.386900 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -536.663746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.663746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.526066 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.202 local terms energy: -138.019425 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -526.921251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.921251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.267974 (E_RNA) where: Base-Base interactions energy: -389.666 where: short stacking energy: -144.195 Base-Backbone interact. energy: 2.623 local terms energy: -141.225755 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -505.073523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.073523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.307216 (E_RNA) where: Base-Base interactions energy: -375.434 where: short stacking energy: -133.754 Base-Backbone interact. energy: 0.208 local terms energy: -131.082033 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 1.234 (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: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -504.425226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.425226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.159198 (E_RNA) where: Base-Base interactions energy: -383.947 where: short stacking energy: -146.724 Base-Backbone interact. energy: 3.076 local terms energy: -125.287636 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -500.184830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.184830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.743836 (E_RNA) where: Base-Base interactions energy: -376.007 where: short stacking energy: -138.960 Base-Backbone interact. energy: 2.472 local terms energy: -139.157721 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -611.949817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.949817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.142285 (E_RNA) where: Base-Base interactions energy: -449.069 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.245 local terms energy: -162.827889 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -610.011804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.011804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.200325 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.000 local terms energy: -165.762537 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -47.361 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: 454 Temperature: 1.000000 Total energy: -586.675960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.675960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.017851 (E_RNA) where: Base-Base interactions energy: -434.674 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.001 local terms energy: -152.342632 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -49.241 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -593.375749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.375749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676889 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.041 local terms energy: -159.591424 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -547.884705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.884705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.302686 (E_RNA) where: Base-Base interactions energy: -406.777 where: short stacking energy: -150.854 Base-Backbone interact. energy: 0.425 local terms energy: -141.950342 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -41.501 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: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -522.549149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.549149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.357637 (E_RNA) where: Base-Base interactions energy: -397.598 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.918 local terms energy: -126.722988 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -525.747110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.747110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.993662 (E_RNA) where: Base-Base interactions energy: -401.163 where: short stacking energy: -151.623 Base-Backbone interact. energy: 3.218 local terms energy: -128.049119 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -41.563 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: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -490.315963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.315963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.914005 (E_RNA) where: Base-Base interactions energy: -381.788 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.143 local terms energy: -109.983144 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -509.042031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.042031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.925614 (E_RNA) where: Base-Base interactions energy: -389.906 where: short stacking energy: -141.829 Base-Backbone interact. energy: 0.242 local terms energy: -123.261414 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -492.120503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.120503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.559395 (E_RNA) where: Base-Base interactions energy: -376.900 where: short stacking energy: -140.709 Base-Backbone interact. energy: 3.483 local terms energy: -123.571125 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -604.107677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.107677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.587570 (E_RNA) where: Base-Base interactions energy: -448.810 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.086 local terms energy: -155.692149 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -609.147013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.147013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.575077 (E_RNA) where: Base-Base interactions energy: -447.059 where: short stacking energy: -172.463 Base-Backbone interact. energy: -0.002 local terms energy: -162.514777 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.081 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: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -595.698037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.698037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.042651 (E_RNA) where: Base-Base interactions energy: -435.520 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.007 local terms energy: -160.578495 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -582.141077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.141077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.363874 (E_RNA) where: Base-Base interactions energy: -424.888 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.122 local terms energy: -157.353526 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -550.182823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.182823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.594577 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -156.051 Base-Backbone interact. energy: 0.316 local terms energy: -140.989839 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -42.462 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: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -542.832863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.832863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.803161 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -152.337 Base-Backbone interact. energy: 1.496 local terms energy: -144.700416 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -534.088872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.088872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.715316 (E_RNA) where: Base-Base interactions energy: -401.952 where: short stacking energy: -151.490 Base-Backbone interact. energy: 1.555 local terms energy: -138.927186 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.610 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -513.978728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.978728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.863193 (E_RNA) where: Base-Base interactions energy: -391.583 where: short stacking energy: -148.806 Base-Backbone interact. energy: -0.155 local terms energy: -125.126004 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -464.661186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.661186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.547927 (E_RNA) where: Base-Base interactions energy: -353.913 where: short stacking energy: -129.181 Base-Backbone interact. energy: 2.914 local terms energy: -116.548301 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 2.887 (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: 455 Temperature: 1.350000 Total energy: -491.601047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.601047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.725144 (E_RNA) where: Base-Base interactions energy: -380.056 where: short stacking energy: -140.389 Base-Backbone interact. energy: 2.010 local terms energy: -115.678907 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 2.124 (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: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -620.500304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.500304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.623120 (E_RNA) where: Base-Base interactions energy: -454.969 where: short stacking energy: -180.064 Base-Backbone interact. energy: -0.001 local terms energy: -165.653516 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -603.900356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.900356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.993239 (E_RNA) where: Base-Base interactions energy: -438.499 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.092 local terms energy: -165.402256 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -48.358 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: 456 Temperature: 1.000000 Total energy: -593.554488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.554488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.746526 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.157 local terms energy: -161.712022 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.491 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: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -599.655560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.655560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.935709 (E_RNA) where: Base-Base interactions energy: -433.908 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.074 local terms energy: -165.954014 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -541.231431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.231431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.008015 (E_RNA) where: Base-Base interactions energy: -415.922 where: short stacking energy: -152.536 Base-Backbone interact. energy: 1.454 local terms energy: -127.539793 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -43.084 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: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -542.143327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.143327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.067224 (E_RNA) where: Base-Base interactions energy: -406.428 where: short stacking energy: -149.749 Base-Backbone interact. energy: -0.588 local terms energy: -136.051136 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -44.001 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: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -523.788284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.788284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.973772 (E_RNA) where: Base-Base interactions energy: -392.494 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.308 local terms energy: -132.172232 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -517.515117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.515117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.149023 (E_RNA) where: Base-Base interactions energy: -383.894 where: short stacking energy: -141.266 Base-Backbone interact. energy: 1.208 local terms energy: -135.545065 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -516.821924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.821924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.381746 (E_RNA) where: Base-Base interactions energy: -386.546 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.103 local terms energy: -132.490397 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -470.110255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.110255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.245979 (E_RNA) where: Base-Base interactions energy: -349.905 where: short stacking energy: -124.784 Base-Backbone interact. energy: 2.274 local terms energy: -124.614995 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -614.716784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.716784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.204540 (E_RNA) where: Base-Base interactions energy: -445.966 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.000 local terms energy: -169.238559 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -52.523 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: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -602.689152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.689152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.937960 (E_RNA) where: Base-Base interactions energy: -446.393 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.001 local terms energy: -156.544388 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -47.125 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: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -598.183171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.183171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.132108 (E_RNA) where: Base-Base interactions energy: -443.216 where: short stacking energy: -174.876 Base-Backbone interact. energy: -0.021 local terms energy: -155.895617 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.949 (S_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: 457 Temperature: 1.050000 Total energy: -597.276813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.276813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.391150 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.000 local terms energy: -157.529510 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -545.567316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.567316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.095444 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -150.127 Base-Backbone interact. energy: 0.378 local terms energy: -138.189344 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -39.187 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -536.086923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.086923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.058892 (E_RNA) where: Base-Base interactions energy: -404.307 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.078 local terms energy: -132.674503 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -42.720 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: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -522.280849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.280849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.927968 (E_RNA) where: Base-Base interactions energy: -392.161 where: short stacking energy: -146.505 Base-Backbone interact. energy: -1.266 local terms energy: -133.501009 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -529.574781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.574781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.446661 (E_RNA) where: Base-Base interactions energy: -393.215 where: short stacking energy: -146.052 Base-Backbone interact. energy: -2.486 local terms energy: -134.745458 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -515.329503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.329503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.219583 (E_RNA) where: Base-Base interactions energy: -369.317 where: short stacking energy: -143.703 Base-Backbone interact. energy: -1.976 local terms energy: -144.925997 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -38.998 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -445.456913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.456913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.510321 (E_RNA) where: Base-Base interactions energy: -349.023 where: short stacking energy: -125.683 Base-Backbone interact. energy: 0.980 local terms energy: -99.466993 where: bonds (distance) C4'-P energy: -8.839 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -612.973266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.973266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.346658 (E_RNA) where: Base-Base interactions energy: -456.185 where: short stacking energy: -178.297 Base-Backbone interact. energy: -0.001 local terms energy: -158.318130 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -615.823006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.823006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.244515 (E_RNA) where: Base-Base interactions energy: -448.603 where: short stacking energy: -176.729 Base-Backbone interact. energy: -0.001 local terms energy: -167.641236 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -51.384 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: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -606.811497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.811497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.981409 (E_RNA) where: Base-Base interactions energy: -446.633 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.281 local terms energy: -160.067732 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -48.891 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: 458 Temperature: 1.050000 Total energy: -586.025248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.025248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.460284 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.006 local terms energy: -157.263662 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -551.098241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.098241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.338080 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -158.277 Base-Backbone interact. energy: 1.381 local terms energy: -149.453769 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -41.814 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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -547.412585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.412585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.214824 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -149.001 Base-Backbone interact. energy: -2.833 local terms energy: -142.485403 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -536.815273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.815273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.701976 (E_RNA) where: Base-Base interactions energy: -390.335 where: short stacking energy: -150.082 Base-Backbone interact. energy: -1.243 local terms energy: -152.178479 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -504.086822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.086822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.017107 (E_RNA) where: Base-Base interactions energy: -376.494 where: short stacking energy: -144.364 Base-Backbone interact. energy: 0.077 local terms energy: -128.600395 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -37.331 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: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -510.346099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.346099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.443103 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -144.378 Base-Backbone interact. energy: 1.592 local terms energy: -121.063203 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -36.426 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: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -450.083748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.083748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.405345 (E_RNA) where: Base-Base interactions energy: -346.146 where: short stacking energy: -120.453 Base-Backbone interact. energy: -0.674 local terms energy: -110.585283 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -606.710725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.710725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.130679 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -173.658 Base-Backbone interact. energy: -0.001 local terms energy: -163.608753 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.924 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: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -603.069616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.069616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.508563 (E_RNA) where: Base-Base interactions energy: -448.707 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.002 local terms energy: -154.798864 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.353 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: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -596.544074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.544074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.347090 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.000 local terms energy: -159.198617 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -589.747060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.747060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.096630 (E_RNA) where: Base-Base interactions energy: -435.078 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.002 local terms energy: -155.016527 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -545.674436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.674436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.181815 (E_RNA) where: Base-Base interactions energy: -402.702 where: short stacking energy: -151.051 Base-Backbone interact. energy: -0.641 local terms energy: -142.839180 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -42.704 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: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -547.754534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.754534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.204891 (E_RNA) where: Base-Base interactions energy: -412.569 where: short stacking energy: -151.050 Base-Backbone interact. energy: -1.703 local terms energy: -136.552305 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.619 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -530.304591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.304591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.484935 (E_RNA) where: Base-Base interactions energy: -406.995 where: short stacking energy: -148.088 Base-Backbone interact. energy: 0.356 local terms energy: -123.845777 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -38.957 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: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -513.267977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.267977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.944793 (E_RNA) where: Base-Base interactions energy: -392.481 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.443 local terms energy: -125.691367 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -495.521943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.521943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.067057 (E_RNA) where: Base-Base interactions energy: -369.407 where: short stacking energy: -136.568 Base-Backbone interact. energy: 0.366 local terms energy: -132.025677 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 5.545 (S_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: 459 Temperature: 1.350000 Total energy: -430.493343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.493343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.966877 (E_RNA) where: Base-Base interactions energy: -324.749 where: short stacking energy: -123.499 Base-Backbone interact. energy: 1.528 local terms energy: -112.746203 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 5.474 (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: 460 Temperature: 0.900000 Total energy: -607.133988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.133988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.476009 (E_RNA) where: Base-Base interactions energy: -452.330 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.004 local terms energy: -155.142038 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.016 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: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -605.289885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.395230 (E_RNA) where: Base-Base interactions energy: -439.196 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.239 local terms energy: -165.960747 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -596.714934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.714934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.064514 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.002 local terms energy: -168.104741 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.488 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: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -591.808498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.808498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.112779 (E_RNA) where: Base-Base interactions energy: -443.489 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.001 local terms energy: -148.622910 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -46.085 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: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -541.548018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.548018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.405190 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -150.527 Base-Backbone interact. energy: 2.946 local terms energy: -144.456848 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -542.757552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.386979 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -150.779 Base-Backbone interact. energy: 0.439 local terms energy: -137.168609 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -40.770 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: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -522.336449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.336449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.873489 (E_RNA) where: Base-Base interactions energy: -385.345 where: short stacking energy: -136.980 Base-Backbone interact. energy: 0.041 local terms energy: -138.569909 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -535.335481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.335481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.042139 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -153.281 Base-Backbone interact. energy: -1.359 local terms energy: -130.882663 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -42.352 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: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -445.527408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.527408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.769533 (E_RNA) where: Base-Base interactions energy: -342.406 where: short stacking energy: -113.958 Base-Backbone interact. energy: 0.099 local terms energy: -108.462170 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -493.835361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.835361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.398060 (E_RNA) where: Base-Base interactions energy: -372.047 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.169 local terms energy: -125.520334 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -616.594108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.594108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.836133 (E_RNA) where: Base-Base interactions energy: -452.601 where: short stacking energy: -174.844 Base-Backbone interact. energy: -0.005 local terms energy: -164.230111 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -52.135 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: 461 Temperature: 0.950000 Total energy: -615.627886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.627886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.852429 (E_RNA) where: Base-Base interactions energy: -454.708 where: short stacking energy: -176.232 Base-Backbone interact. energy: -0.042 local terms energy: -161.102168 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.346 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: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -595.925113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149227 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.122 local terms energy: -159.859011 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -587.938246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.938246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.116650 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.001 local terms energy: -149.415566 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -540.380922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.380922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.208721 (E_RNA) where: Base-Base interactions energy: -395.939 where: short stacking energy: -142.266 Base-Backbone interact. energy: -0.377 local terms energy: -145.893591 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -537.674672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.674672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.111015 (E_RNA) where: Base-Base interactions energy: -395.916 where: short stacking energy: -146.753 Base-Backbone interact. energy: -0.770 local terms energy: -141.424466 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -523.335533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.335533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.202835 (E_RNA) where: Base-Base interactions energy: -387.012 where: short stacking energy: -145.377 Base-Backbone interact. energy: 0.553 local terms energy: -137.744189 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -455.379018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.379018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.160385 (E_RNA) where: Base-Base interactions energy: -347.432 where: short stacking energy: -125.336 Base-Backbone interact. energy: -0.188 local terms energy: -114.540400 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -505.827534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.827534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.605310 (E_RNA) where: Base-Base interactions energy: -382.239 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.237 local terms energy: -124.128748 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -33.775 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: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -477.849972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.849972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.366292 (E_RNA) where: Base-Base interactions energy: -361.503 where: short stacking energy: -136.930 Base-Backbone interact. energy: 2.302 local terms energy: -123.361335 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -613.428041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.428041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.606539 (E_RNA) where: Base-Base interactions energy: -445.534 where: short stacking energy: -174.204 Base-Backbone interact. energy: -0.156 local terms energy: -167.916821 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -609.363466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.363466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.788942 (E_RNA) where: Base-Base interactions energy: -449.779 where: short stacking energy: -177.224 Base-Backbone interact. energy: -0.280 local terms energy: -159.729895 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -602.328788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.328788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.564698 (E_RNA) where: Base-Base interactions energy: -441.108 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.280 local terms energy: -161.176749 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -51.311 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: 462 Temperature: 1.050000 Total energy: -597.066624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.066624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.404179 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.412 local terms energy: -156.110978 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -541.035049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.035049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.605249 (E_RNA) where: Base-Base interactions energy: -413.663 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.428 local terms energy: -127.514512 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -37.165 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: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -527.133792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.133792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.905805 (E_RNA) where: Base-Base interactions energy: -393.072 where: short stacking energy: -141.986 Base-Backbone interact. energy: 2.667 local terms energy: -137.500414 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -38.693 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: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -509.978107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.978107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.682277 (E_RNA) where: Base-Base interactions energy: -382.283 where: short stacking energy: -140.944 Base-Backbone interact. energy: 1.066 local terms energy: -132.465261 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 3.704 (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: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -453.519041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.519041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.103063 (E_RNA) where: Base-Base interactions energy: -344.955 where: short stacking energy: -127.602 Base-Backbone interact. energy: 0.844 local terms energy: -114.992295 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -481.983786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.983786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.677985 (E_RNA) where: Base-Base interactions energy: -363.259 where: short stacking energy: -126.388 Base-Backbone interact. energy: -0.282 local terms energy: -119.747403 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -488.107551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.107551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.379024 (E_RNA) where: Base-Base interactions energy: -373.785 where: short stacking energy: -139.963 Base-Backbone interact. energy: -0.755 local terms energy: -114.839156 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -618.791185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.791185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.834828 (E_RNA) where: Base-Base interactions energy: -450.024 where: short stacking energy: -174.229 Base-Backbone interact. energy: -0.163 local terms energy: -168.647843 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -603.823960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.823960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.211551 (E_RNA) where: Base-Base interactions energy: -439.397 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.806 local terms energy: -164.009321 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -601.985484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.985484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.444568 (E_RNA) where: Base-Base interactions energy: -434.104 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.002 local terms energy: -168.338844 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -596.347073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.347073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.616727 (E_RNA) where: Base-Base interactions energy: -443.089 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.813 local terms energy: -152.832408 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -547.765922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.765922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.250509 (E_RNA) where: Base-Base interactions energy: -405.919 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.209 local terms energy: -143.121676 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -530.714590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.714590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.935066 (E_RNA) where: Base-Base interactions energy: -406.079 where: short stacking energy: -153.035 Base-Backbone interact. energy: 3.476 local terms energy: -128.847150 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -520.664816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.664816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.514854 (E_RNA) where: Base-Base interactions energy: -381.308 where: short stacking energy: -139.519 Base-Backbone interact. energy: -0.908 local terms energy: -139.299252 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -39.677 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: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -514.848226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.848226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.068407 (E_RNA) where: Base-Base interactions energy: -388.685 where: short stacking energy: -143.837 Base-Backbone interact. energy: 2.409 local terms energy: -135.791652 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -439.021154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.021154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.737591 (E_RNA) where: Base-Base interactions energy: -324.524 where: short stacking energy: -123.989 Base-Backbone interact. energy: 0.641 local terms energy: -121.854717 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -30.306 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -513.431847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.431847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923065 (E_RNA) where: Base-Base interactions energy: -379.305 where: short stacking energy: -143.749 Base-Backbone interact. energy: 4.886 local terms energy: -144.766135 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -612.227716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.227716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.393692 (E_RNA) where: Base-Base interactions energy: -445.972 where: short stacking energy: -176.912 Base-Backbone interact. energy: -0.015 local terms energy: -166.406732 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -611.392542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.392542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.584281 (E_RNA) where: Base-Base interactions energy: -452.328 where: short stacking energy: -175.478 Base-Backbone interact. energy: -0.024 local terms energy: -159.232236 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -602.876187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.876187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.068214 (E_RNA) where: Base-Base interactions energy: -455.343 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.002 local terms energy: -147.723168 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -48.307 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: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -593.664846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.664846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.999434 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.043 local terms energy: -162.200675 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.431 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: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -548.555455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.555455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.969929 (E_RNA) where: Base-Base interactions energy: -412.017 where: short stacking energy: -153.592 Base-Backbone interact. energy: 1.271 local terms energy: -138.615702 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -536.269380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.269380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.821499 (E_RNA) where: Base-Base interactions energy: -393.015 where: short stacking energy: -140.569 Base-Backbone interact. energy: 2.043 local terms energy: -145.849508 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -530.118514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.118514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.977028 (E_RNA) where: Base-Base interactions energy: -390.018 where: short stacking energy: -147.095 Base-Backbone interact. energy: -0.400 local terms energy: -142.998355 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -514.300796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.300796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.143551 (E_RNA) where: Base-Base interactions energy: -382.218 where: short stacking energy: -139.798 Base-Backbone interact. energy: -0.591 local terms energy: -132.334277 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -38.261 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -507.400646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.400646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.675995 (E_RNA) where: Base-Base interactions energy: -374.545 where: short stacking energy: -147.459 Base-Backbone interact. energy: -1.449 local terms energy: -134.775250 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -435.180921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.180921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.584709 (E_RNA) where: Base-Base interactions energy: -330.181 where: short stacking energy: -117.946 Base-Backbone interact. energy: -0.708 local terms energy: -108.695945 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -613.369100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.369100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.530938 (E_RNA) where: Base-Base interactions energy: -455.640 where: short stacking energy: -177.033 Base-Backbone interact. energy: -0.001 local terms energy: -157.890246 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.917 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: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -606.363177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.363177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.576905 (E_RNA) where: Base-Base interactions energy: -443.408 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.000 local terms energy: -163.168476 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -603.239444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.239444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.369045 (E_RNA) where: Base-Base interactions energy: -444.868 where: short stacking energy: -177.801 Base-Backbone interact. energy: -0.043 local terms energy: -158.458429 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -51.780 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: 465 Temperature: 1.050000 Total energy: -603.206804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.206804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.414796 (E_RNA) where: Base-Base interactions energy: -438.410 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.002 local terms energy: -165.002875 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -555.216046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.216046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.716450 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -154.825 Base-Backbone interact. energy: 1.670 local terms energy: -147.449681 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -525.327262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.327262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.506710 (E_RNA) where: Base-Base interactions energy: -389.214 where: short stacking energy: -146.056 Base-Backbone interact. energy: 1.579 local terms energy: -139.667271 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -520.974350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.974350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.228425 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -148.384 Base-Backbone interact. energy: 0.577 local terms energy: -133.207838 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -534.287529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.287529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.344566 (E_RNA) where: Base-Base interactions energy: -405.195 where: short stacking energy: -152.718 Base-Backbone interact. energy: 8.244 local terms energy: -138.835764 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -488.199283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.199283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.905248 (E_RNA) where: Base-Base interactions energy: -369.745 where: short stacking energy: -136.423 Base-Backbone interact. energy: 0.776 local terms energy: -119.936209 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -34.505 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: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -441.948842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.948842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.036917 (E_RNA) where: Base-Base interactions energy: -344.762 where: short stacking energy: -126.886 Base-Backbone interact. energy: 1.206 local terms energy: -101.481458 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -620.291200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.291200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.617186 (E_RNA) where: Base-Base interactions energy: -455.496 where: short stacking energy: -179.328 Base-Backbone interact. energy: -0.698 local terms energy: -164.423966 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -602.441156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.441156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.604779 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.001 local terms energy: -161.170323 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -596.780135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.780135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.136071 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.010 local terms energy: -158.385886 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -587.804871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.804871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.045654 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.042 local terms energy: -151.083566 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -48.042 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: 466 Temperature: 1.100000 Total energy: -538.168426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.168426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.376388 (E_RNA) where: Base-Base interactions energy: -406.596 where: short stacking energy: -153.595 Base-Backbone interact. energy: 1.507 local terms energy: -133.287587 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -518.055309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.055309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.681699 (E_RNA) where: Base-Base interactions energy: -382.239 where: short stacking energy: -139.629 Base-Backbone interact. energy: 1.246 local terms energy: -137.688221 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -41.562 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: 466 Temperature: 1.200000 Total energy: -547.948816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.948816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.631587 (E_RNA) where: Base-Base interactions energy: -405.029 where: short stacking energy: -151.494 Base-Backbone interact. energy: 2.896 local terms energy: -146.578720 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -508.909634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.909634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.019336 (E_RNA) where: Base-Base interactions energy: -380.368 where: short stacking energy: -138.783 Base-Backbone interact. energy: -1.779 local terms energy: -131.117065 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -497.108041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.108041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.021903 (E_RNA) where: Base-Base interactions energy: -380.266 where: short stacking energy: -139.263 Base-Backbone interact. energy: 2.043 local terms energy: -119.799649 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -439.998702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.998702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.158356 (E_RNA) where: Base-Base interactions energy: -322.004 where: short stacking energy: -124.935 Base-Backbone interact. energy: -0.090 local terms energy: -129.064291 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 11.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -610.402684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.402684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.547172 (E_RNA) where: Base-Base interactions energy: -440.409 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.000 local terms energy: -170.137755 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -50.495 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -608.762407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.762407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.953433 (E_RNA) where: Base-Base interactions energy: -449.523 where: short stacking energy: -175.797 Base-Backbone interact. energy: -0.001 local terms energy: -159.429068 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -51.544 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: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -607.750074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.750074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.931072 (E_RNA) where: Base-Base interactions energy: -439.538 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.001 local terms energy: -168.391899 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -593.990294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.990294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181008 (E_RNA) where: Base-Base interactions energy: -437.551 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.001 local terms energy: -156.629415 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -544.354968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.354968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.571488 (E_RNA) where: Base-Base interactions energy: -413.899 where: short stacking energy: -149.431 Base-Backbone interact. energy: 0.544 local terms energy: -131.215928 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -544.647383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.647383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.539651 (E_RNA) where: Base-Base interactions energy: -401.652 where: short stacking energy: -154.393 Base-Backbone interact. energy: 1.805 local terms energy: -146.199645 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -522.246447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.246447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.852757 (E_RNA) where: Base-Base interactions energy: -382.087 where: short stacking energy: -146.796 Base-Backbone interact. energy: -1.218 local terms energy: -140.667436 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -498.841237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.841237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.833950 (E_RNA) where: Base-Base interactions energy: -373.601 where: short stacking energy: -142.465 Base-Backbone interact. energy: -1.740 local terms energy: -127.493795 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -503.473263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.473263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.867763 (E_RNA) where: Base-Base interactions energy: -387.725 where: short stacking energy: -143.787 Base-Backbone interact. energy: -1.685 local terms energy: -114.458075 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -452.018612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.018612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.962395 (E_RNA) where: Base-Base interactions energy: -338.414 where: short stacking energy: -123.888 Base-Backbone interact. energy: 2.180 local terms energy: -120.728398 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 4.944 (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 ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -609.371652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.371652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.692261 (E_RNA) where: Base-Base interactions energy: -447.325 where: short stacking energy: -179.770 Base-Backbone interact. energy: -0.174 local terms energy: -162.193283 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -612.928505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.928505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.277004 (E_RNA) where: Base-Base interactions energy: -446.564 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.002 local terms energy: -166.710976 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.770 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: 468 Temperature: 1.000000 Total energy: -606.156555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.156555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.452818 (E_RNA) where: Base-Base interactions energy: -447.673 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.001 local terms energy: -158.778125 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.624 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: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -589.063020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.063020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.185283 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.576 local terms energy: -154.800088 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -539.036637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.036637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.349594 (E_RNA) where: Base-Base interactions energy: -398.652 where: short stacking energy: -149.597 Base-Backbone interact. energy: 0.447 local terms energy: -141.144481 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -549.000463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.000463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.318904 (E_RNA) where: Base-Base interactions energy: -404.529 where: short stacking energy: -150.805 Base-Backbone interact. energy: 1.632 local terms energy: -146.421855 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -518.302050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.302050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.907090 (E_RNA) where: Base-Base interactions energy: -394.764 where: short stacking energy: -147.740 Base-Backbone interact. energy: -1.104 local terms energy: -128.455706 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -511.077089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.077089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.395680 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -138.540 Base-Backbone interact. energy: -0.551 local terms energy: -137.648968 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 4.319 (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: 468 Temperature: 1.300000 Total energy: -449.504335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.504335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.220485 (E_RNA) where: Base-Base interactions energy: -327.745 where: short stacking energy: -117.619 Base-Backbone interact. energy: -0.041 local terms energy: -125.434507 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -503.531167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.531167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.830233 (E_RNA) where: Base-Base interactions energy: -372.591 where: short stacking energy: -141.623 Base-Backbone interact. energy: 0.805 local terms energy: -134.045027 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 2.299 (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